data_PVN
# 
_chem_comp.id                                    PVN 
_chem_comp.name                                  PHYCOVIOLOBILIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        604.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2J96 
_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 
PVN C31  C31  C 0 1 N N S -24.875 15.221 -3.833 9.826  -12.270 4.543  C31  PVN 1  
PVN C32  C32  C 0 1 N N N -24.306 14.331 -4.946 8.578  -13.075 4.850  C32  PVN 2  
PVN C3   C3   C 0 1 N N N -26.110 16.059 -4.362 10.333 -11.566 5.756  C3   PVN 3  
PVN C2   C2   C 0 1 N N N -26.081 17.051 -5.300 10.689 -12.114 6.929  C2   PVN 4  
PVN C21  C21  C 0 1 N N N -24.894 17.618 -6.084 10.679 -13.517 7.407  C21  PVN 5  
PVN C1   C1   C 0 1 N N N -27.494 17.517 -5.444 11.166 -11.005 7.788  C1   PVN 6  
PVN O1   O1   O 0 1 N N N -27.835 18.394 -6.196 11.580 -11.131 8.929  O1   PVN 7  
PVN N1   N1   N 0 1 N N N -28.318 16.832 -4.629 11.058 -9.844  7.045  N1   PVN 8  
PVN C4   C4   C 0 1 N N R -27.571 15.897 -3.896 10.522 -10.073 5.730  C4   PVN 9  
PVN C5   C5   C 0 1 N N N -27.812 15.921 -2.400 9.234  -9.291  5.518  C5   PVN 10 
PVN C6   C6   C 0 1 Y N N -29.180 15.480 -1.920 9.451  -7.807  5.657  C6   PVN 11 
PVN C7   C7   C 0 1 Y N N -30.332 16.270 -1.856 9.783  -6.879  4.723  C7   PVN 12 
PVN C41  C41  C 0 1 N N N -30.502 17.696 -2.230 10.023 -7.108  3.284  C41  PVN 13 
PVN N2   N2   N 0 1 Y N N -29.481 14.215 -1.458 9.317  -7.215  6.869  N2   PVN 14 
PVN C9   C9   C 0 1 Y N N -30.826 14.193 -1.103 9.567  -5.875  6.727  C9   PVN 15 
PVN C8   C8   C 0 1 Y N N -31.366 15.464 -1.357 9.859  -5.638  5.402  C8   PVN 16 
PVN C51  C51  C 0 1 N N N -32.776 16.001 -1.168 10.195 -4.331  4.799  C51  PVN 17 
PVN C52  C52  C 0 1 N N N -32.981 16.702 0.183  11.698 -4.001  4.806  C52  PVN 18 
PVN C53  C53  C 0 1 N N N -33.710 15.783 1.138  11.970 -2.643  4.206  C53  PVN 19 
PVN O54  O54  O 0 1 N N N -34.682 15.095 0.708  13.291 -2.346  4.150  O54  PVN 20 
PVN O55  O55  O 0 1 N N N -33.325 15.731 2.338  11.095 -1.896  3.788  O55  PVN 21 
PVN C10  C10  C 0 1 N N N -31.554 13.075 -0.569 9.485  -5.066  7.872  C10  PVN 22 
PVN C11  C11  C 0 1 N N N -31.147 11.720 -0.529 8.700  -5.305  8.949  C11  PVN 23 
PVN C12  C12  C 0 1 N N N -31.970 10.640 -0.083 8.583  -4.499  10.152 C12  PVN 24 
PVN C61  C61  C 0 1 N N N -33.389 10.746 0.434  9.358  -3.241  10.352 C61  PVN 25 
PVN C62  C62  C 0 1 N N N -33.579 10.249 1.884  10.680 -3.536  11.045 C62  PVN 26 
PVN C63  C63  C 0 1 N N N -32.642 10.935 2.827  11.451 -2.267  11.311 C63  PVN 27 
PVN O64  O64  O 0 1 N N N -32.952 12.084 3.247  11.061 -1.150  10.996 O64  PVN 28 
PVN O65  O65  O 0 1 N N N -31.573 10.341 3.149  12.641 -2.498  11.919 O65  PVN 29 
PVN N3   N3   N 0 1 N N N -29.917 11.185 -0.922 7.866  -6.392  9.065  N3   PVN 30 
PVN C14  C14  C 0 1 N N N -29.975 9.852  -0.745 7.299  -6.255  10.228 C14  PVN 31 
PVN C13  C13  C 0 1 N N N -31.231 9.487  -0.227 7.704  -5.062  10.994 C13  PVN 32 
PVN C71  C71  C 0 1 N N N -31.671 8.078  0.093  7.216  -4.670  12.334 C71  PVN 33 
PVN C15  C15  C 0 1 N N N -28.917 8.933  -1.100 6.318  -7.190  10.787 C15  PVN 34 
PVN C16  C16  C 0 1 N N N -28.563 8.516  -2.421 6.395  -8.475  10.446 C16  PVN 35 
PVN C17  C17  C 0 1 N N N -29.381 8.562  -3.629 5.561  -9.587  10.851 C17  PVN 36 
PVN C81  C81  C 0 1 N N N -30.773 9.061  -3.785 4.411  -9.417  11.784 C81  PVN 37 
PVN N4   N4   N 0 1 N N N -27.308 7.963  -2.727 7.335  -8.990  9.600  N4   PVN 38 
PVN C19  C19  C 0 1 N N N -27.346 7.677  -4.065 7.167  -10.353 9.432  C19  PVN 39 
PVN O19  O19  O 0 1 N N N -26.411 7.175  -4.688 7.823  -11.124 8.753  O19  PVN 40 
PVN C18  C18  C 0 1 N N N -28.593 8.029  -4.656 5.989  -10.723 10.268 C18  PVN 41 
PVN C91  C91  C 0 1 N N N -28.984 7.853  -6.128 5.500  -12.120 10.344 C91  PVN 42 
PVN C92  C92  C 0 1 N N N -29.121 6.370  -6.503 6.182  -12.872 11.474 C92  PVN 43 
PVN OXT  OXT  O 0 1 N N N ?       ?      ?      10.869 -13.122 4.100  OXT  PVN 44 
PVN H321 1H32 H 0 0 N N N -24.045 14.922 -5.855 7.733  -12.718 4.253  H321 PVN 45 
PVN H322 2H32 H 0 0 N N N -25.090 13.675 -5.392 8.289  -12.973 5.903  H322 PVN 46 
PVN HC4  HC4  H 0 1 N N N -27.910 14.857 -4.111 11.283 -9.782  4.998  HC4  PVN 47 
PVN H211 1H21 H 0 0 N N N -24.420 16.737 -6.576 9.736  -13.739 7.915  H211 PVN 48 
PVN H212 2H21 H 0 0 N N N -24.152 17.925 -5.310 11.503 -13.687 8.107  H212 PVN 49 
PVN H213 3H21 H 0 0 N N N -24.870 18.428 -6.850 10.795 -14.206 6.566  H213 PVN 50 
PVN HN1  HN1  H 0 1 N N N -29.324 16.992 -4.577 11.328 -8.929  7.391  HN1  PVN 51 
PVN H5C1 1H5C H 0 0 N N N -27.587 16.938 -2.002 8.477  -9.623  6.238  H5C1 PVN 52 
PVN H5C2 2H5C H 0 0 N N N -27.025 15.321 -1.886 8.825  -9.513  4.525  H5C2 PVN 53 
PVN HN2  HN2  H 0 1 N N N -28.868 13.917 -0.699 9.076  -7.679  7.734  HN2  PVN 54 
PVN H411 1H41 H 0 0 N N N -30.148 17.771 -3.284 11.023 -6.753  2.988  H411 PVN 55 
PVN H412 2H41 H 0 0 N N N -29.728 18.250 -1.649 9.954  -8.176  3.018  H412 PVN 56 
PVN H413 3H41 H 0 0 N N N -31.421 18.326 -2.179 9.282  -6.588  2.654  H413 PVN 57 
PVN H101 1H10 H 0 0 N N N -32.543 13.081 -1.084 10.118 -4.167  7.944  H101 PVN 58 
PVN H511 1H51 H 0 0 N N N -33.531 15.194 -1.314 9.821  -4.262  3.758  H511 PVN 59 
PVN H512 2H51 H 0 0 N N N -33.061 16.673 -2.011 9.667  -3.521  5.338  H512 PVN 60 
PVN H521 1H52 H 0 0 N N N -33.499 17.683 0.070  12.086 -3.977  5.832  H521 PVN 61 
PVN H522 2H52 H 0 0 N N N -32.021 17.073 0.611  12.281 -4.770  4.285  H522 PVN 62 
PVN H54  H54  H 0 1 N N N -35.140 14.518 1.308  13.511 -1.479  3.748  H54  PVN 63 
PVN H611 1H61 H 0 0 N N N -34.093 10.220 -0.252 8.748  -2.589  10.987 H611 PVN 64 
PVN H612 2H61 H 0 0 N N N -33.764 11.791 0.329  9.499  -2.755  9.381  H612 PVN 65 
PVN H621 1H62 H 0 0 N N N -33.485 9.140  1.950  10.490 -3.995  12.023 H621 PVN 66 
PVN H622 2H62 H 0 0 N N N -34.639 10.353 2.215  11.307 -4.243  10.490 H622 PVN 67 
PVN H65  H65  H 0 1 N N N -30.978 10.777 3.748  13.182 -1.699  12.095 H65  PVN 68 
PVN H151 1H15 H 0 0 N N N -29.105 8.001  -0.518 5.565  -6.808  11.458 H151 PVN 69 
PVN H711 1H71 H 0 0 N N N -32.614 7.913  -0.478 6.644  -5.485  12.788 H711 PVN 70 
PVN H712 2H71 H 0 0 N N N -32.011 8.095  1.155  6.571  -3.788  12.265 H712 PVN 71 
PVN H713 3H71 H 0 0 N N N -31.073 7.144  -0.024 8.057  -4.425  12.992 H713 PVN 72 
PVN HN4  HN4  H 0 1 N N N -26.521 7.801  -2.099 8.062  -8.443  9.153  HN4  PVN 73 
PVN H811 1H81 H 0 0 N N N -31.140 8.973  -4.818 4.681  -8.728  12.585 H811 PVN 74 
PVN H812 2H81 H 0 0 N N N -30.763 10.104 -3.390 4.138  -10.381 12.218 H812 PVN 75 
PVN H813 3H81 H 0 0 N N N -31.378 8.500  -3.035 3.550  -9.020  11.245 H813 PVN 76 
PVN H911 1H91 H 0 0 N N N -29.972 8.317  -6.262 4.414  -12.111 10.496 H911 PVN 77 
PVN H912 2H91 H 0 0 N N N -28.271 8.380  -6.805 5.704  -12.615 9.386  H912 PVN 78 
PVN H921 1H92 H 0 0 N N N -29.834 5.843  -5.827 5.815  -13.901 11.533 H921 PVN 79 
PVN H922 2H92 H 0 0 N N N -28.195 5.800  -6.257 5.993  -12.383 12.435 H922 PVN 80 
PVN H923 3H92 H 0 0 N N N -29.405 6.242  -7.574 7.266  -12.902 11.324 H923 PVN 81 
PVN H31  H31  H 0 1 N N N -25.284 15.754 -2.962 9.629  -11.530 3.761  H31  PVN 82 
PVN H323 3H32 H 0 0 N N N -23.469 13.811 -4.458 8.733  -14.139 4.643  H323 PVN 83 
PVN HXT  HXT  H 0 1 N N N ?       ?      ?      11.629 -12.968 4.686  HXT  PVN 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 
PVN C31 C32  SING N N 1  
PVN C31 C3   SING N N 2  
PVN C31 H31  SING N N 3  
PVN C31 OXT  SING N N 4  
PVN C32 H323 SING N N 5  
PVN C32 H321 SING N N 6  
PVN C32 H322 SING N N 7  
PVN C3  C4   SING N N 8  
PVN C3  C2   DOUB N N 9  
PVN C2  C21  SING N N 10 
PVN C2  C1   SING N N 11 
PVN C21 H212 SING N N 12 
PVN C21 H213 SING N N 13 
PVN C21 H211 SING N N 14 
PVN C1  O1   DOUB N N 15 
PVN C1  N1   SING N N 16 
PVN N1  C4   SING N N 17 
PVN N1  HN1  SING N N 18 
PVN C4  C5   SING N N 19 
PVN C4  HC4  SING N N 20 
PVN C5  C6   SING N N 21 
PVN C5  H5C2 SING N N 22 
PVN C5  H5C1 SING N N 23 
PVN C6  C7   DOUB Y N 24 
PVN C6  N2   SING Y N 25 
PVN C7  C41  SING N N 26 
PVN C7  C8   SING Y N 27 
PVN C41 H411 SING N N 28 
PVN C41 H412 SING N N 29 
PVN C41 H413 SING N N 30 
PVN N2  C9   SING Y N 31 
PVN N2  HN2  SING N N 32 
PVN C9  C8   DOUB Y N 33 
PVN C9  C10  SING N N 34 
PVN C8  C51  SING N N 35 
PVN C51 C52  SING N N 36 
PVN C51 H511 SING N N 37 
PVN C51 H512 SING N N 38 
PVN C52 C53  SING N N 39 
PVN C52 H522 SING N N 40 
PVN C52 H521 SING N N 41 
PVN C53 O54  SING N N 42 
PVN C53 O55  DOUB N N 43 
PVN O54 H54  SING N N 44 
PVN C10 C11  DOUB N Z 45 
PVN C10 H101 SING N N 46 
PVN C11 C12  SING N N 47 
PVN C11 N3   SING N N 48 
PVN C12 C61  SING N N 49 
PVN C12 C13  DOUB N N 50 
PVN C61 H611 SING N N 51 
PVN C61 H612 SING N N 52 
PVN C61 C62  SING N N 53 
PVN C62 H621 SING N N 54 
PVN C62 H622 SING N N 55 
PVN C62 C63  SING N N 56 
PVN C63 O65  SING N N 57 
PVN C63 O64  DOUB N N 58 
PVN O65 H65  SING N N 59 
PVN N3  C14  DOUB N N 60 
PVN C14 C13  SING N N 61 
PVN C14 C15  SING N N 62 
PVN C13 C71  SING N N 63 
PVN C71 H713 SING N N 64 
PVN C71 H711 SING N N 65 
PVN C71 H712 SING N N 66 
PVN C15 H151 SING N N 67 
PVN C15 C16  DOUB N N 68 
PVN C16 C17  SING N N 69 
PVN C16 N4   SING N N 70 
PVN C17 C81  SING N N 71 
PVN C17 C18  DOUB N N 72 
PVN C81 H811 SING N N 73 
PVN C81 H812 SING N N 74 
PVN C81 H813 SING N N 75 
PVN N4  HN4  SING N N 76 
PVN N4  C19  SING N N 77 
PVN C19 O19  DOUB N N 78 
PVN C19 C18  SING N N 79 
PVN C18 C91  SING N N 80 
PVN C91 H911 SING N N 81 
PVN C91 H912 SING N N 82 
PVN C91 C92  SING N N 83 
PVN C92 H921 SING N N 84 
PVN C92 H922 SING N N 85 
PVN C92 H923 SING N N 86 
PVN OXT HXT  SING N N 87 
# 
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 
PVN InChI            InChI                1.02b 
;InChI=1/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1/f/h36-37,39,41H
;
PVN InChIKey         InChI                1.02b SYEAKBPGLNVPDH-IGHJBFLJDW 
PVN SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)\C(NC1=O)=C/C2=NC(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4[C@@H](C)O)C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O 
PVN SMILES           CACTVS               3.341 CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4[CH](C)O)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O 
PVN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(C(=CC2=N/C(=C\c3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C)C(C)O)C)CCC(=O)O)/C(=C2C)CCC(=O)O)NC1=O)C 
PVN SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(C(=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)C)C(C)O)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O)C 
# 
_pdbx_chem_comp_identifier.comp_id           PVN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid" 
# 
