data_OHH
# 
_chem_comp.id                                    OHH 
_chem_comp.name                                  "2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H35 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-06 
_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                        670.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1T31 
_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 
OHH O6   O6   O 0 1 N N N -1.764 31.335 23.932 -2.836 1.853  5.078  O6   OHH 1  
OHH P1   P1   P 0 1 N N N -3.313 41.169 21.441 -0.007 1.932  -3.620 P1   OHH 2  
OHH O1   O1   O 0 1 N N N -2.086 41.946 21.195 -1.072 2.960  -4.254 O1   OHH 3  
OHH O3   O3   O 0 1 N N N -4.289 41.087 20.273 1.362  2.346  -3.995 O3   OHH 4  
OHH O2   O2   O 0 1 N N N -4.350 41.723 22.423 -0.149 1.935  -2.016 O2   OHH 5  
OHH C9   C9   C 0 1 N N R -2.932 39.521 21.855 -0.331 0.254  -4.255 C9   OHH 6  
OHH O4   O4   O 0 1 N N N -2.956 39.116 24.272 -0.412 -1.696 -2.929 O4   OHH 7  
OHH C10  C10  C 0 1 N N N -2.352 39.374 23.275 0.259  -0.761 -3.311 C10  OHH 8  
OHH C17  C17  C 0 1 Y N N 2.364  40.176 21.008 5.035  -0.096 -4.256 C17  OHH 9  
OHH C16  C16  C 0 1 Y N N 3.820  40.185 21.124 6.317  0.031  -3.814 C16  OHH 10 
OHH C15  C15  C 0 1 Y N N 4.496  39.812 22.401 6.614  -0.026 -2.454 C15  OHH 11 
OHH C14  C14  C 0 1 Y N N 3.735  39.429 23.577 5.631  -0.212 -1.530 C14  OHH 12 
OHH C4B  C4B  C 0 1 Y N N 2.256  39.404 23.515 4.295  -0.349 -1.948 C4B  OHH 13 
OHH C8B  C8B  C 0 1 Y N N 1.537  39.792 22.173 3.993  -0.290 -3.332 C8B  OHH 14 
OHH C18  C18  C 0 1 Y N N 0.090  39.769 22.124 2.666  -0.424 -3.774 C18  OHH 15 
OHH C11  C11  C 0 1 Y N N -0.750 39.400 23.290 1.649  -0.620 -2.855 C11  OHH 16 
OHH C12  C12  C 0 1 Y N N 0.022  39.020 24.609 1.963  -0.675 -1.426 C12  OHH 17 
OHH C13  C13  C 0 1 Y N N 1.449  39.036 24.664 3.270  -0.542 -1.005 C13  OHH 18 
OHH O5   O5   O 0 1 N N N -0.776 39.455 26.787 0.130  -1.826 -0.547 O5   OHH 19 
OHH C19  C19  C 0 1 N N N -0.696 38.602 25.918 0.883  -0.878 -0.438 C19  OHH 20 
OHH C1   C1   C 0 1 Y N N -6.419 36.612 21.579 -4.581 -0.350 -4.525 C1   OHH 21 
OHH C2   C2   C 0 1 Y N N -6.557 37.801 22.372 -4.025 0.285  -3.459 C2   OHH 22 
OHH C3   C3   C 0 1 Y N N -5.453 38.728 22.462 -2.647 0.478  -3.377 C3   OHH 23 
OHH C4   C4   C 0 1 Y N N -4.146 38.561 21.790 -1.818 0.035  -4.362 C4   OHH 24 
OHH C4A  C4A  C 0 1 Y N N -3.960 37.309 20.943 -2.357 -0.620 -5.481 C4A  OHH 25 
OHH C8A  C8A  C 0 1 Y N N -5.174 36.310 20.853 -3.757 -0.821 -5.562 C8A  OHH 26 
OHH C8   C8   C 0 1 Y N N -5.055 35.074 20.038 -4.295 -1.483 -6.678 C8   OHH 27 
OHH C7   C7   C 0 1 Y N N -3.845 34.760 19.326 -3.466 -1.926 -7.663 C7   OHH 28 
OHH C6   C6   C 0 1 Y N N -2.672 35.670 19.385 -2.088 -1.733 -7.581 C6   OHH 29 
OHH C5   C5   C 0 1 Y N N -2.735 36.905 20.170 -1.532 -1.097 -6.514 C5   OHH 30 
OHH N1   N1   N 0 1 N N N -1.221 37.242 26.007 0.734  -0.013 0.584  N1   OHH 31 
OHH C20  C20  C 0 1 N N N -1.919 36.900 27.300 1.557  1.196  0.646  C20  OHH 32 
OHH C24  C24  C 0 1 N N N -0.307 33.818 24.273 -2.321 0.553  2.753  C24  OHH 33 
OHH N2   N2   N 0 1 N N N -1.675 33.669 23.610 -1.634 0.308  4.029  N2   OHH 34 
OHH C23  C23  C 0 1 N N N -2.230 34.957 23.119 -0.570 -0.703 4.075  C23  OHH 35 
OHH C22  C22  C 0 1 N N N -2.479 35.960 24.250 0.458  -0.387 2.985  C22  OHH 36 
OHH C21  C21  C 0 1 N N N -1.110 36.231 24.927 -0.251 -0.283 1.634  C21  OHH 37 
OHH C25  C25  C 0 1 N N N -0.405 34.871 25.430 -1.273 0.855  1.678  C25  OHH 38 
OHH C26  C26  C 0 1 N N N -2.291 32.356 23.511 -1.974 0.998  5.135  C26  OHH 39 
OHH C29  C29  C 0 1 Y N N -5.145 31.317 20.901 -0.210 1.548  8.394  C29  OHH 40 
OHH C28  C28  C 0 1 Y N N -3.867 31.449 21.561 -0.834 1.781  7.212  C28  OHH 41 
OHH C27  C27  C 0 1 Y N N -3.694 32.236 22.838 -1.298 0.716  6.419  C27  OHH 42 
OHH C34  C34  C 0 1 Y N N -4.905 32.885 23.409 -1.130 -0.593 6.834  C34  OHH 43 
OHH C8C  C8C  C 0 1 Y N N -6.219 32.790 22.790 -0.482 -0.854 8.051  C8C  OHH 44 
OHH C4C  C4C  C 0 1 Y N N -6.357 31.962 21.462 -0.019 0.228  8.841  C4C  OHH 45 
OHH C30  C30  C 0 1 Y N N -7.703 31.869 20.828 0.623  -0.038 10.061 C30  OHH 46 
OHH C31  C31  C 0 1 Y N N -8.858 32.536 21.437 0.793  -1.326 10.468 C31  OHH 47 
OHH C32  C32  C 0 1 Y N N -8.727 33.319 22.698 0.338  -2.390 9.691  C32  OHH 48 
OHH C33  C33  C 0 1 Y N N -7.432 33.443 23.361 -0.288 -2.171 8.503  C33  OHH 49 
OHH HO1  HO1  H 0 1 N N N -1.478 41.997 21.923 -0.817 3.844  -3.956 HO1  OHH 50 
OHH HO2  HO2  H 0 1 N N N -5.141 41.222 22.582 -1.054 1.661  -1.814 HO2  OHH 51 
OHH H9   H9   H 0 1 N N N -2.178 39.243 21.082 0.123  0.144  -5.239 H9   OHH 52 
OHH H17  H17  H 0 1 N N N 1.894  40.456 20.050 4.820  -0.049 -5.314 H17  OHH 53 
OHH H16  H16  H 0 1 N N N 4.413  40.476 20.241 7.114  0.180  -4.527 H16  OHH 54 
OHH H15  H15  H 0 1 N N N 5.596  39.820 22.478 7.638  0.078  -2.128 H15  OHH 55 
OHH H14  H14  H 0 1 N N N 4.272  39.161 24.503 5.877  -0.255 -0.480 H14  OHH 56 
OHH H18  H18  H 0 1 N N N -0.388 40.041 21.168 2.440  -0.378 -4.829 H18  OHH 57 
OHH H13  H13  H 0 1 N N N 1.938  38.759 25.613 3.506  -0.585 0.047  H13  OHH 58 
OHH H1   H1   H 0 1 N N N -7.279 35.923 21.527 -5.651 -0.493 -4.575 H1   OHH 59 
OHH H2   H2   H 0 1 N N N -7.501 38.000 22.906 -4.660 0.646  -2.663 H2   OHH 60 
OHH H3   H3   H 0 1 N N N -5.619 39.623 23.085 -2.231 0.986  -2.520 H3   OHH 61 
OHH H8   H8   H 0 1 N N N -5.895 34.364 19.959 -5.361 -1.640 -6.755 H8   OHH 62 
OHH H7   H7   H 0 1 N N N -3.817 33.827 18.738 -3.882 -2.434 -8.520 H7   OHH 63 
OHH H6   H6   H 0 1 N N N -1.744 35.426 18.840 -1.453 -2.094 -8.376 H6   OHH 64 
OHH H5   H5   H 0 1 N N N -1.838 37.547 20.179 -0.462 -0.955 -6.464 H5   OHH 65 
OHH H201 1H20 H 0 0 N N N -2.731 37.637 27.502 2.132  1.292  -0.275 H201 OHH 66 
OHH H202 2H20 H 0 0 N N N -2.320 35.862 27.368 0.913  2.068  0.765  H202 OHH 67 
OHH H203 3H20 H 0 0 N N N -1.245 37.107 28.164 2.239  1.129  1.494  H203 OHH 68 
OHH H241 1H24 H 0 0 N N N 0.494  34.070 23.539 -2.891 -0.331 2.470  H241 OHH 69 
OHH H242 2H24 H 0 0 N N N 0.102  32.842 24.623 -2.993 1.405  2.858  H242 OHH 70 
OHH H231 1H23 H 0 0 N N N -3.155 34.792 22.519 -0.997 -1.691 3.899  H231 OHH 71 
OHH H232 2H23 H 0 0 N N N -1.579 35.398 22.328 -0.087 -0.681 5.052  H232 OHH 72 
OHH H221 1H22 H 0 0 N N N -3.263 35.625 24.968 1.202  -1.183 2.945  H221 OHH 73 
OHH H222 2H22 H 0 0 N N N -2.989 36.890 23.906 0.949  0.558  3.212  H222 OHH 74 
OHH H21  H21  H 0 1 N N N -0.439 36.665 24.149 -0.763 -1.221 1.419  H21  OHH 75 
OHH H251 1H25 H 0 0 N N N 0.593  35.072 25.886 -0.765 1.790  1.918  H251 OHH 76 
OHH H252 2H25 H 0 0 N N N -0.921 34.449 26.324 -1.761 0.944  0.708  H252 OHH 77 
OHH H29  H29  H 0 1 N N N -5.195 30.725 19.971 0.140  2.376  8.992  H29  OHH 78 
OHH H28  H28  H 0 1 N N N -3.012 30.942 21.083 -0.976 2.798  6.875  H28  OHH 79 
OHH H34  H34  H 0 1 N N N -4.824 33.468 24.342 -1.492 -1.408 6.224  H34  OHH 80 
OHH H30  H30  H 0 1 N N N -7.846 31.299 19.895 0.981  0.775  10.674 H30  OHH 81 
OHH H31  H31  H 0 1 N N N -9.839 32.447 20.940 1.287  -1.527 11.407 H31  OHH 82 
OHH H32  H32  H 0 1 N N N -9.603 33.815 23.148 0.487  -3.402 10.036 H32  OHH 83 
OHH H33  H33  H 0 1 N N N -7.370 34.030 24.293 -0.636 -3.005 7.911  H33  OHH 84 
# 
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 
OHH O6  C26  DOUB N N 1  
OHH P1  O1   SING N N 2  
OHH P1  O3   DOUB N N 3  
OHH P1  O2   SING N N 4  
OHH P1  C9   SING N N 5  
OHH O1  HO1  SING N N 6  
OHH O2  HO2  SING N N 7  
OHH C9  C10  SING N N 8  
OHH C9  C4   SING N N 9  
OHH C9  H9   SING N N 10 
OHH O4  C10  DOUB N N 11 
OHH C10 C11  SING N N 12 
OHH C17 C16  DOUB Y N 13 
OHH C17 C8B  SING Y N 14 
OHH C17 H17  SING N N 15 
OHH C16 C15  SING Y N 16 
OHH C16 H16  SING N N 17 
OHH C15 C14  DOUB Y N 18 
OHH C15 H15  SING N N 19 
OHH C14 C4B  SING Y N 20 
OHH C14 H14  SING N N 21 
OHH C4B C8B  DOUB Y N 22 
OHH C4B C13  SING Y N 23 
OHH C8B C18  SING Y N 24 
OHH C18 C11  DOUB Y N 25 
OHH C18 H18  SING N N 26 
OHH C11 C12  SING Y N 27 
OHH C12 C13  DOUB Y N 28 
OHH C12 C19  SING N N 29 
OHH C13 H13  SING N N 30 
OHH O5  C19  DOUB N N 31 
OHH C19 N1   SING N N 32 
OHH C1  C2   DOUB Y N 33 
OHH C1  C8A  SING Y N 34 
OHH C1  H1   SING N N 35 
OHH C2  C3   SING Y N 36 
OHH C2  H2   SING N N 37 
OHH C3  C4   DOUB Y N 38 
OHH C3  H3   SING N N 39 
OHH C4  C4A  SING Y N 40 
OHH C4A C8A  DOUB Y N 41 
OHH C4A C5   SING Y N 42 
OHH C8A C8   SING Y N 43 
OHH C8  C7   DOUB Y N 44 
OHH C8  H8   SING N N 45 
OHH C7  C6   SING Y N 46 
OHH C7  H7   SING N N 47 
OHH C6  C5   DOUB Y N 48 
OHH C6  H6   SING N N 49 
OHH C5  H5   SING N N 50 
OHH N1  C20  SING N N 51 
OHH N1  C21  SING N N 52 
OHH C20 H201 SING N N 53 
OHH C20 H202 SING N N 54 
OHH C20 H203 SING N N 55 
OHH C24 N2   SING N N 56 
OHH C24 C25  SING N N 57 
OHH C24 H241 SING N N 58 
OHH C24 H242 SING N N 59 
OHH N2  C23  SING N N 60 
OHH N2  C26  SING N N 61 
OHH C23 C22  SING N N 62 
OHH C23 H231 SING N N 63 
OHH C23 H232 SING N N 64 
OHH C22 C21  SING N N 65 
OHH C22 H221 SING N N 66 
OHH C22 H222 SING N N 67 
OHH C21 C25  SING N N 68 
OHH C21 H21  SING N N 69 
OHH C25 H251 SING N N 70 
OHH C25 H252 SING N N 71 
OHH C26 C27  SING N N 72 
OHH C29 C28  DOUB Y N 73 
OHH C29 C4C  SING Y N 74 
OHH C29 H29  SING N N 75 
OHH C28 C27  SING Y N 76 
OHH C28 H28  SING N N 77 
OHH C27 C34  DOUB Y N 78 
OHH C34 C8C  SING Y N 79 
OHH C34 H34  SING N N 80 
OHH C8C C4C  DOUB Y N 81 
OHH C8C C33  SING Y N 82 
OHH C4C C30  SING Y N 83 
OHH C30 C31  DOUB Y N 84 
OHH C30 H30  SING N N 85 
OHH C31 C32  SING Y N 86 
OHH C31 H31  SING N N 87 
OHH C32 C33  DOUB Y N 88 
OHH C32 H32  SING N N 89 
OHH C33 H33  SING N N 90 
# 
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 
OHH SMILES           ACDLabs              10.04 O=C(c2cc1ccccc1cc2)N7CCC(N(C(=O)c6cc3ccccc3cc6C(=O)C(c5c4ccccc4ccc5)P(=O)(O)O)C)CC7 
OHH InChI            InChI                1.02b 
InChI=1/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1/f/h46-47H 
OHH InChIKey         InChI                1.02b XUJQPDQURBZEGJ-ZRSYQZSGDZ 
OHH SMILES_CANONICAL CACTVS               3.341 CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7ccccc67)[P](O)(O)=O 
OHH SMILES           CACTVS               3.341 CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[CH](c6cccc7ccccc67)[P](O)(O)=O 
OHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7c6cccc7)P(=O)(O)O 
OHH SMILES           "OpenEye OEToolkits" 1.5.0 CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)C(c6cccc7c6cccc7)P(=O)(O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
OHH "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-2-(3-{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid" 
OHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-2-[3-[methyl-(1-naphthalen-2-ylcarbonylpiperidin-4-yl)carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxo-ethyl]phosphonic acid" 
# 
