data_POH
# 
_chem_comp.id                                    POH 
_chem_comp.name                                  "5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H56 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        696.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2A5R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
POH CX3  1C11  C 0 1 N N N 6.664  4.608 0.188   ? ? ? CX3  POH 1   
POH C2A  C2A   C 0 1 Y N N 6.994  5.999 -5.673  ? ? ? C2A  POH 2   
POH C71  1C7   C 0 1 N N N 5.671  5.868 -1.640  ? ? ? C71  POH 3   
POH C81  1C8   C 0 1 N N N 6.363  7.022 -1.223  ? ? ? C81  POH 4   
POH C91  1C9   C 0 1 N N N 7.204  6.965 -0.102  ? ? ? C91  POH 5   
POH CXN  1C13  C 0 1 N N N 8.243  5.700 1.788   ? ? ? CXN  POH 6   
POH C3A  C3A   C 0 1 Y N N 6.812  5.953 -4.291  ? ? ? C3A  POH 7   
POH C4A  C4A   C 0 1 Y N N 5.431  5.951 -4.032  ? ? ? C4A  POH 8   
POH C1A  C1A   C 0 1 Y N N 5.730  6.026 -6.281  ? ? ? C1A  POH 9   
POH CXD  1C12  C 0 1 N N N 5.824  4.665 -0.932  ? ? ? CXD  POH 10  
POH NXT  1N10  N 0 1 N N N 7.355  5.759 0.605   ? ? ? NXT  POH 11  
POH NA   "N A" N 0 1 Y N N 4.766  5.996 -5.264  ? ? ? NA   POH 12  
POH NB   "N B" N 0 1 Y N N 2.402  5.949 -3.452  ? ? ? NB   POH 13  
POH NC   "N C" N 0 1 Y N N 0.585  6.034 -5.728  ? ? ? NC   POH 14  
POH ND   "N D" N 0 1 Y N N 2.958  6.081 -7.553  ? ? ? ND   POH 15  
POH CHB  CHB   C 0 1 Y N N 4.821  5.913 -2.764  ? ? ? CHB  POH 16  
POH C1B  C1B   C 0 1 Y N N 3.434  5.911 -2.505  ? ? ? C1B  POH 17  
POH CX4  2C11  C 0 1 N N N -3.125 4.827 -1.447  ? ? ? CX4  POH 18  
POH C2B  C2B   C 0 1 N N N 2.852  5.872 -1.231  ? ? ? C2B  POH 19  
POH C72  2C7   C 0 1 N N N -1.192 5.941 -2.418  ? ? ? C72  POH 20  
POH C82  2C8   C 0 1 N N N -1.408 7.043 -1.567  ? ? ? C82  POH 21  
POH C92  2C9   C 0 1 N N N -2.475 7.035 -0.660  ? ? ? C92  POH 22  
POH CXO  2C13  C 0 1 N N N -4.465 5.918 0.358   ? ? ? CXO  POH 23  
POH C3B  C3B   C 0 1 N N N 1.470  5.884 -1.383  ? ? ? C3B  POH 24  
POH C4B  C4B   C 0 1 Y N N 1.181  5.933 -2.756  ? ? ? C4B  POH 25  
POH CXE  2C12  C 0 1 N N N -2.054 4.834 -2.356  ? ? ? CXE  POH 26  
POH NXU  2N10  N 0 1 N N N -3.336 5.927 -0.599  ? ? ? NXU  POH 27  
POH CHC  CHC   C 0 1 Y N N -0.106 5.961 -3.324  ? ? ? CHC  POH 28  
POH C1C  C1C   C 0 1 Y N N -0.382 6.008 -4.709  ? ? ? C1C  POH 29  
POH CX5  3C11  C 0 1 N N N -1.464 4.993 -11.160 ? ? ? CX5  POH 30  
POH C2C  C2C   C 0 1 Y N N -1.643 6.037 -5.324  ? ? ? C2C  POH 31  
POH C73  3C7   C 0 1 N N N -0.311 6.153 -9.359  ? ? ? C73  POH 32  
POH C83  3C8   C 0 1 N N N -0.850 7.376 -9.800  ? ? ? C83  POH 33  
POH C93  3C9   C 0 1 N N N -1.696 7.405 -10.920 ? ? ? C93  POH 34  
POH CXP  3C13  C 0 1 N N N -2.895 6.242 -12.781 ? ? ? CXP  POH 35  
POH C3C  C3C   C 0 1 Y N N -1.456 6.079 -6.708  ? ? ? C3C  POH 36  
POH C4C  C4C   C 0 1 Y N N -0.075 6.078 -6.965  ? ? ? C4C  POH 37  
POH CXF  3C12  C 0 1 N N N -0.619 4.963 -10.041 ? ? ? CXF  POH 38  
POH NXV  3N10  N 0 1 N N N -2.003 6.213 -11.601 ? ? ? NXV  POH 39  
POH CHD  CHD   C 0 1 Y N N 0.540  6.115 -8.236  ? ? ? CHD  POH 40  
POH C1D  C1D   C 0 1 Y N N 1.926  6.116 -8.501  ? ? ? C1D  POH 41  
POH CX6  4C11  C 0 1 N N N 8.333  4.944 -9.751  ? ? ? CX6  POH 42  
POH C2D  C2D   C 0 1 N N N 2.515  6.154 -9.775  ? ? ? C2D  POH 43  
POH C74  4C7   C 0 1 N N N 6.571  6.102 -8.538  ? ? ? C74  POH 44  
POH C84  4C8   C 0 1 N N N 7.013  7.328 -9.071  ? ? ? C84  POH 45  
POH C94  4C9   C 0 1 N N N 8.112  7.360 -9.943  ? ? ? C94  POH 46  
POH CXQ  4C13  C 0 1 N N N 9.933  6.197 -11.203 ? ? ? CXQ  POH 47  
POH C3D  C3D   C 0 1 N N N 3.900  6.143 -9.617  ? ? ? C3D  POH 48  
POH C4D  C4D   C 0 1 Y N N 4.183  6.098 -8.243  ? ? ? C4D  POH 49  
POH CXG  4C12  C 0 1 N N N 7.233  4.911 -8.880  ? ? ? CXG  POH 50  
POH CHA  CHA   C 0 1 Y N N 5.465  6.074 -7.662  ? ? ? CHA  POH 51  
POH NXW  4N10  N 0 1 N N N 8.773  6.167 -10.283 ? ? ? NXW  POH 52  
POH H51  1H5   H 0 1 N N N 7.404  3.788 0.033   ? ? ? H51  POH 53  
POH H112 2H11  H 0 0 N N N 6.076  4.217 1.051   ? ? ? H112 POH 54  
POH H11  1H1   H 0 1 N N N 7.955  6.011 -6.189  ? ? ? H11  POH 55  
POH H31  1H3   H 0 1 N N N 6.245  7.957 -1.771  ? ? ? H31  POH 56  
POH H41  1H4   H 0 1 N N N 8.215  7.326 -0.402  ? ? ? H41  POH 57  
POH H192 2H19  H 0 0 N N N 6.888  7.757 0.616   ? ? ? H192 POH 58  
POH H811 1H81  H 0 0 N N N 8.696  6.675 1.956   ? ? ? H811 POH 59  
POH H821 1H82  H 0 0 N N N 9.030  4.965 1.605   ? ? ? H821 POH 60  
POH H831 1H83  H 0 0 N N N 7.667  5.409 2.666   ? ? ? H831 POH 61  
POH H21  1H2   H 0 1 N N N 7.605  5.923 -3.544  ? ? ? H21  POH 62  
POH H61  1H6   H 0 1 N N N 6.141  3.873 -1.650  ? ? ? H61  POH 63  
POH H0   H0    H 0 1 N N N 4.813  4.303 -0.632  ? ? ? H0   POH 64  
POH H71  1H7   H 0 1 N N N 3.745  6.004 -5.399  ? ? ? H71  POH 65  
POH H73  3H7   H 0 1 N N N 1.606  6.022 -5.590  ? ? ? H73  POH 66  
POH H52  2H5   H 0 1 N N N -4.066 4.633 -2.013  ? ? ? H52  POH 67  
POH H211 1H21  H 0 0 N N N -3.048 3.908 -0.820  ? ? ? H211 POH 68  
POH H12  2H1   H 0 1 N N N 3.385  5.839 -0.287  ? ? ? H12  POH 69  
POH H272 2H27  H 0 0 N N N -1.264 5.133 -3.183  ? ? ? H272 POH 70  
POH H32  2H3   H 0 1 N N N -1.488 7.961 -2.195  ? ? ? H32  POH 71  
POH H281 1H28  H 0 0 N N N -0.468 7.239 -1.001  ? ? ? H281 POH 72  
POH H42  2H4   H 0 1 N N N -3.089 7.950 -0.830  ? ? ? H42  POH 73  
POH H291 1H29  H 0 0 N N N -2.071 7.224 0.362   ? ? ? H291 POH 74  
POH H812 2H81  H 0 0 N N N -4.468 6.843 0.932   ? ? ? H812 POH 75  
POH H822 2H82  H 0 0 N N N -4.346 5.073 1.041   ? ? ? H822 POH 76  
POH H832 2H83  H 0 0 N N N -5.405 5.821 -0.184  ? ? ? H832 POH 77  
POH H22  2H2   H 0 1 N N N 0.736  5.860 -0.571  ? ? ? H22  POH 78  
POH H62  2H6   H 0 1 N N N -2.458 4.644 -3.378  ? ? ? H62  POH 79  
POH H1   H1    H 0 1 N N N -1.440 3.919 -2.185  ? ? ? H1   POH 80  
POH H53  3H5   H 0 1 N N N -2.303 4.279 -10.988 ? ? ? H53  POH 81  
POH H311 1H31  H 0 0 N N N -0.934 4.512 -12.015 ? ? ? H311 POH 82  
POH H13  3H1   H 0 1 N N N -2.605 6.027 -4.812  ? ? ? H13  POH 83  
POH H373 3H37  H 0 0 N N N -0.673 7.133 -8.971  ? ? ? H373 POH 84  
POH H33  3H3   H 0 1 N N N -0.011 8.090 -9.973  ? ? ? H33  POH 85  
POH H381 1H38  H 0 0 N N N -1.379 7.857 -8.945  ? ? ? H381 POH 86  
POH H43  3H4   H 0 1 N N N -2.651 7.900 -10.627 ? ? ? H43  POH 87  
POH H391 1H39  H 0 0 N N N -1.283 8.134 -11.655 ? ? ? H391 POH 88  
POH H813 3H81  H 0 0 N N N -3.220 7.262 -12.972 ? ? ? H813 POH 89  
POH H823 3H82  H 0 0 N N N -3.769 5.616 -12.581 ? ? ? H823 POH 90  
POH H833 3H83  H 0 0 N N N -2.365 5.860 -13.652 ? ? ? H833 POH 91  
POH H23  3H2   H 0 1 N N N -2.246 6.108 -7.458  ? ? ? H23  POH 92  
POH H63  3H6   H 0 1 N N N 0.336  4.468 -10.334 ? ? ? H63  POH 93  
POH H2   H2    H 0 1 N N N -1.033 4.233 -9.307  ? ? ? H2   POH 94  
POH H54  4H5   H 0 1 N N N 9.196  4.448 -9.248  ? ? ? H54  POH 95  
POH H411 1H41  H 0 0 N N N 8.134  4.244 -10.596 ? ? ? H411 POH 96  
POH H14  4H1   H 0 1 N N N 1.983  6.186 -10.726 ? ? ? H14  POH 97  
POH H474 4H47  H 0 0 N N N 6.146  5.142 -8.163  ? ? ? H474 POH 98  
POH H34  4H3   H 0 1 N N N 7.213  8.028 -8.226  ? ? ? H34  POH 99  
POH H481 1H48  H 0 0 N N N 6.151  7.825 -9.573  ? ? ? H481 POH 100 
POH H44  4H4   H 0 1 N N N 7.801  7.872 -10.884 ? ? ? H44  POH 101 
POH H491 1H49  H 0 0 N N N 8.864  8.077 -9.537  ? ? ? H491 POH 102 
POH H814 4H81  H 0 0 N N N 10.125 7.221 -11.518 ? ? ? H814 POH 103 
POH H824 4H82  H 0 0 N N N 9.705  5.587 -12.081 ? ? ? H824 POH 104 
POH H834 4H83  H 0 0 N N N 10.812 5.799 -10.698 ? ? ? H834 POH 105 
POH H24  4H2   H 0 1 N N N 4.634  6.165 -10.422 ? ? ? H24  POH 106 
POH H64  4H6   H 0 1 N N N 6.482  4.195 -9.288  ? ? ? H64  POH 107 
POH H3   H3    H 0 1 N N N 7.543  4.398 -7.940  ? ? ? H3   POH 108 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
POH CX3 CXD  SING N N 1   
POH CX3 NXT  SING N N 2   
POH CX3 H51  SING N N 3   
POH CX3 H112 SING N N 4   
POH C2A C3A  DOUB Y N 5   
POH C2A C1A  SING Y N 6   
POH C2A H11  SING N N 7   
POH C71 C81  DOUB N N 8   
POH C71 CXD  SING N N 9   
POH C71 CHB  SING N N 10  
POH C81 C91  SING N N 11  
POH C81 H31  SING N N 12  
POH C91 NXT  SING N N 13  
POH C91 H41  SING N N 14  
POH C91 H192 SING N N 15  
POH CXN NXT  SING N N 16  
POH CXN H811 SING N N 17  
POH CXN H821 SING N N 18  
POH CXN H831 SING N N 19  
POH C3A C4A  SING Y N 20  
POH C3A H21  SING N N 21  
POH C4A NA   SING Y N 22  
POH C4A CHB  DOUB Y Z 23  
POH C1A NA   SING Y N 24  
POH C1A CHA  DOUB Y Z 25  
POH CXD H61  SING N N 26  
POH CXD H0   SING N N 27  
POH NA  H71  SING N N 28  
POH NB  C1B  DOUB Y N 29  
POH NB  C4B  SING Y N 30  
POH NC  C1C  SING Y N 31  
POH NC  C4C  SING Y N 32  
POH NC  H73  SING N N 33  
POH ND  C1D  SING Y N 34  
POH ND  C4D  DOUB Y N 35  
POH CHB C1B  SING Y N 36  
POH C1B C2B  SING N N 37  
POH CX4 CXE  SING N N 38  
POH CX4 NXU  SING N N 39  
POH CX4 H52  SING N N 40  
POH CX4 H211 SING N N 41  
POH C2B C3B  DOUB N N 42  
POH C2B H12  SING N N 43  
POH C72 C82  SING N N 44  
POH C72 CXE  SING N N 45  
POH C72 CHC  SING N N 46  
POH C72 H272 SING N N 47  
POH C82 C92  SING N N 48  
POH C82 H32  SING N N 49  
POH C82 H281 SING N N 50  
POH C92 NXU  SING N N 51  
POH C92 H42  SING N N 52  
POH C92 H291 SING N N 53  
POH CXO NXU  SING N N 54  
POH CXO H812 SING N N 55  
POH CXO H822 SING N N 56  
POH CXO H832 SING N N 57  
POH C3B C4B  SING N N 58  
POH C3B H22  SING N N 59  
POH C4B CHC  DOUB Y Z 60  
POH CXE H62  SING N N 61  
POH CXE H1   SING N N 62  
POH CHC C1C  SING Y N 63  
POH C1C C2C  DOUB Y N 64  
POH CX5 CXF  SING N N 65  
POH CX5 NXV  SING N N 66  
POH CX5 H53  SING N N 67  
POH CX5 H311 SING N N 68  
POH C2C C3C  SING Y N 69  
POH C2C H13  SING N N 70  
POH C73 C83  SING N N 71  
POH C73 CXF  SING N N 72  
POH C73 CHD  SING N N 73  
POH C73 H373 SING N N 74  
POH C83 C93  SING N N 75  
POH C83 H33  SING N N 76  
POH C83 H381 SING N N 77  
POH C93 NXV  SING N N 78  
POH C93 H43  SING N N 79  
POH C93 H391 SING N N 80  
POH CXP NXV  SING N N 81  
POH CXP H813 SING N N 82  
POH CXP H823 SING N N 83  
POH CXP H833 SING N N 84  
POH C3C C4C  DOUB Y N 85  
POH C3C H23  SING N N 86  
POH C4C CHD  SING Y N 87  
POH CXF H63  SING N N 88  
POH CXF H2   SING N N 89  
POH CHD C1D  DOUB Y Z 90  
POH C1D C2D  SING N N 91  
POH CX6 CXG  SING N N 92  
POH CX6 NXW  SING N N 93  
POH CX6 H54  SING N N 94  
POH CX6 H411 SING N N 95  
POH C2D C3D  DOUB N N 96  
POH C2D H14  SING N N 97  
POH C74 C84  SING N N 98  
POH C74 CXG  SING N N 99  
POH C74 CHA  SING N N 100 
POH C74 H474 SING N N 101 
POH C84 C94  SING N N 102 
POH C84 H34  SING N N 103 
POH C84 H481 SING N N 104 
POH C94 NXW  SING N N 105 
POH C94 H44  SING N N 106 
POH C94 H491 SING N N 107 
POH CXQ NXW  SING N N 108 
POH CXQ H814 SING N N 109 
POH CXQ H824 SING N N 110 
POH CXQ H834 SING N N 111 
POH C3D C4D  SING N N 112 
POH C3D H24  SING N N 113 
POH C4D CHA  SING Y N 114 
POH CXG H64  SING N N 115 
POH CXG H3   SING N N 116 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
POH SMILES           ACDLabs              10.04 n1c5C=Cc1c(c2ccc(n2)c(c7nc(c(c3ccc(n3)c5C4=CCN(C)CC4)C6CCN(C)CC6)C=C7)C8CCN(C)CC8)C9CCN(C)CC9 
POH InChI            InChI                1.02b 
;InChI=1/C44H56N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-13,30-32,45,48H,14-28H2,1-4H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
;
POH InChIKey         InChI                1.02b QRSAFQUSRHXSBR-LWQDQPMZBV 
POH SMILES_CANONICAL CACTVS               3.341 CN1CCC(CC1)c2c3[nH]c(cc3)c(C4CCN(C)CC4)c5ccc(n5)c(C6=CCN(C)CC6)c7[nH]c(cc7)c(C8CCN(C)CC8)c9ccc2n9 
POH SMILES           CACTVS               3.341 CN1CCC(CC1)c2c3[nH]c(cc3)c(C4CCN(C)CC4)c5ccc(n5)c(C6=CCN(C)CC6)c7[nH]c(cc7)c(C8CCN(C)CC8)c9ccc2n9 
POH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)/c2/c3ccc([nH]3)/c(c/4\nc(/c(c\5/cc/c(/[nH]5)c(/c6n\c2\C=C6)\C7CCN(CC7)C)/C8=CCN(CC8)C)C=C4)/C9CCN(CC9)C 
POH SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)C7CCN(CC7)C)C8=CCN(CC8)C)C=C4)C9CCN(CC9)C 
# 
_pdbx_chem_comp_identifier.comp_id           POH 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        5,10,15-tris(1-methylpiperidin-4-yl)-20-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)porphyrin 
# 
