data_DBV # _chem_comp.id DBV _chem_comp.name 15,16-DIHYDROBILIVERDIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 584.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBV _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 1QGW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DBV NA NA N 0 1 N N N -2.664 43.561 45.462 1.508 -0.966 2.214 NA DBV 1 DBV C1A C1A C 0 1 N N N -1.589 43.548 46.306 1.180 -1.399 3.443 C1A DBV 2 DBV C2A C2A C 0 1 N N N -1.730 42.501 47.261 2.079 -0.884 4.393 C2A DBV 3 DBV C3A C3A C 0 1 N N N -2.875 41.837 46.916 3.006 -0.104 3.725 C3A DBV 4 DBV C4A C4A C 0 1 N N N -3.517 42.470 45.739 2.630 -0.154 2.301 C4A DBV 5 DBV CMA CMA C 0 1 N N N -0.680 42.096 48.201 2.044 -1.140 5.877 CMA DBV 6 DBV CBA CBA C 0 1 N N N -3.751 39.423 46.845 4.915 0.042 5.218 CBA DBV 7 DBV OA OA O 0 1 N N N -0.611 44.317 46.183 0.239 -2.132 3.697 OA DBV 8 DBV CHA CHA C 0 1 N N N -4.707 42.275 45.207 3.264 0.472 1.269 CHA DBV 9 DBV CAA CAA C 0 1 N N N -3.545 40.735 47.645 4.135 0.632 4.317 CAA DBV 10 DBV NB NB N 0 1 Y N N -6.591 43.019 43.832 1.381 0.188 -0.316 NB DBV 11 DBV C1B C1B C 0 1 Y N N -5.226 42.983 44.064 2.689 0.465 -0.022 C1B DBV 12 DBV C2B C2B C 0 1 Y N N -4.585 43.472 42.871 3.356 0.739 -1.214 C2B DBV 13 DBV C3B C3B C 0 1 Y N N -5.547 44.056 42.090 2.442 0.621 -2.246 C3B DBV 14 DBV C4B C4B C 0 1 Y N N -6.842 43.767 42.702 1.211 0.282 -1.681 C4B DBV 15 DBV CHB CHB C 0 1 N N N -8.060 44.014 42.129 0.015 0.070 -2.379 CHB DBV 16 DBV CMB CMB C 0 1 N N N -3.129 43.401 42.537 4.814 1.094 -1.355 CMB DBV 17 DBV CAB CAB C 0 1 N N N -5.388 44.822 40.800 2.723 0.829 -3.712 CAB DBV 18 DBV CBB CBB C 0 1 N N N -4.871 46.278 41.112 3.150 -0.497 -4.343 CBB DBV 19 DBV CGB CGB C 0 1 N N N -5.919 46.962 42.017 3.431 -0.289 -5.809 CGB DBV 20 DBV O1B O1B O 0 1 N N N -7.004 47.271 41.544 3.302 0.807 -6.298 O1B DBV 21 DBV O2B O2B O 0 1 N N N -5.587 47.166 43.244 3.824 -1.322 -6.570 O2B DBV 22 DBV CHC CHC C 0 1 N N N -11.753 41.466 44.144 -3.046 -0.912 1.348 CHC DBV 23 DBV NC NC N 0 1 N N N -9.763 42.694 43.373 -1.284 -0.348 -0.346 NC DBV 24 DBV C1C C1C C 0 1 N N N -9.367 43.586 42.384 -1.143 -0.296 -1.686 C1C DBV 25 DBV C2C C2C C 0 1 N N N -10.522 43.782 41.568 -2.374 -0.678 -2.265 C2C DBV 26 DBV C3C C3C C 0 1 N N N -11.571 43.119 42.130 -3.218 -0.955 -1.227 C3C DBV 27 DBV C4C C4C C 0 1 N N N -11.087 42.408 43.211 -2.504 -0.732 -0.046 C4C DBV 28 DBV CMC CMC C 0 1 N N N -12.966 42.968 41.533 -4.652 -1.406 -1.335 CMC DBV 29 DBV CAC CAC C 0 1 N N N -10.598 44.776 40.413 -2.692 -0.769 -3.736 CAC DBV 30 DBV CBC CBC C 0 1 N N N -10.009 44.192 39.116 -3.230 0.577 -4.225 CBC DBV 31 DBV CGC CGC C 0 1 N N N -10.727 43.135 38.381 -3.547 0.486 -5.695 CGC DBV 32 DBV O1C O1C O 0 1 N N N -11.970 43.183 38.269 -3.361 -0.547 -6.291 O1C DBV 33 DBV O2C O2C O 0 1 N N N -9.958 42.401 37.685 -4.036 1.556 -6.343 O2C DBV 34 DBV ND ND N 0 1 N N N -12.986 43.160 45.495 -1.658 0.952 2.148 ND DBV 35 DBV C1D C1D C 0 1 N N R -11.985 42.098 45.585 -1.996 -0.459 2.365 C1D DBV 36 DBV C2D C2D C 0 1 N N N -12.610 41.132 46.494 -2.565 -0.543 3.762 C2D DBV 37 DBV C3D C3D C 0 1 N N N -13.758 41.596 47.011 -2.535 0.699 4.270 C3D DBV 38 DBV C4D C4D C 0 1 N N N -14.008 42.896 46.381 -1.973 1.624 3.270 C4D DBV 39 DBV CMD CMD C 0 1 N N N -11.858 39.866 46.860 -3.065 -1.785 4.454 CMD DBV 40 DBV CAD CAD C 0 1 N N N -14.620 40.910 48.012 -2.993 1.080 5.623 CAD DBV 41 DBV CBD CBD C 0 1 N N N -15.766 41.426 48.518 -2.915 2.343 6.018 CBD DBV 42 DBV OD OD O 0 1 N N N -14.980 43.668 46.503 -1.816 2.819 3.435 OD DBV 43 DBV HNA HNA H 0 1 N N N -2.806 44.269 44.742 1.037 -1.187 1.395 HNA DBV 44 DBV HMA1 1HMA H 0 0 N N N -0.790 41.276 48.948 1.205 -1.795 6.113 HMA1 DBV 45 DBV HMA2 2HMA H 0 0 N N N 0.227 41.865 47.596 2.974 -1.616 6.186 HMA2 DBV 46 DBV HMA3 3HMA H 0 0 N N N -0.374 43.009 48.762 1.926 -0.195 6.407 HMA3 DBV 47 DBV HBA1 1HBA H 0 0 N N N -3.529 39.051 45.830 5.690 0.608 5.715 HBA1 DBV 48 DBV HBA2 2HBA H 0 0 N N N -4.249 38.602 47.387 4.774 -1.002 5.454 HBA2 DBV 49 DBV HHA1 1HHA H 0 0 N N N -5.285 41.497 45.733 4.205 0.974 1.438 HHA1 DBV 50 DBV HAA1 1HAA H 0 0 N N N -3.862 40.878 48.691 4.329 1.652 4.019 HAA1 DBV 51 DBV HNB HNB H 0 1 N N N -7.302 42.564 44.405 0.691 -0.037 0.326 HNB DBV 52 DBV HHB1 1HHB H 0 0 N N N -7.968 44.708 41.277 -0.011 0.190 -3.452 HHB1 DBV 53 DBV HMB1 1HMB H 0 0 N N N -2.632 43.779 41.613 5.399 0.184 -1.486 HMB1 DBV 54 DBV HMB2 2HMB H 0 0 N N N -2.593 43.876 43.391 4.948 1.741 -2.222 HMB2 DBV 55 DBV HMB3 3HMB H 0 0 N N N -2.845 42.325 42.620 5.149 1.615 -0.457 HMB3 DBV 56 DBV HAB1 1HAB H 0 0 N N N -4.732 44.289 40.072 1.822 1.192 -4.206 HAB1 DBV 57 DBV HAB2 2HAB H 0 0 N N N -6.325 44.828 40.195 3.522 1.561 -3.828 HAB2 DBV 58 DBV HBB1 1HBB H 0 0 N N N -3.845 46.289 41.549 4.051 -0.860 -3.848 HBB1 DBV 59 DBV HBB2 2HBB H 0 0 N N N -4.643 46.864 40.191 2.351 -1.229 -4.226 HBB2 DBV 60 DBV H2B1 1H2B H 0 0 N N N -6.231 47.586 43.800 4.004 -1.188 -7.511 H2B1 DBV 61 DBV HHC1 1HHC H 0 0 N N N -12.708 41.084 43.714 -3.283 -1.962 1.513 HHC1 DBV 62 DBV HHC2 2HHC H 0 0 N N N -11.191 40.505 44.212 -3.948 -0.312 1.467 HHC2 DBV 63 DBV HMC1 1HMC H 0 0 N N N -13.824 42.425 41.993 -5.065 -1.546 -0.336 HMC1 DBV 64 DBV HMC2 2HMC H 0 0 N N N -13.327 44.000 41.316 -5.232 -0.650 -1.866 HMC2 DBV 65 DBV HMC3 3HMC H 0 0 N N N -12.826 42.529 40.517 -4.696 -2.348 -1.882 HMC3 DBV 66 DBV HAC1 1HAC H 0 0 N N N -11.640 45.138 40.257 -1.786 -1.020 -4.288 HAC1 DBV 67 DBV HAC2 2HAC H 0 0 N N N -10.113 45.744 40.678 -3.443 -1.541 -3.899 HAC2 DBV 68 DBV HBC1 1HBC H 0 0 N N N -9.808 45.033 38.412 -4.136 0.828 -3.672 HBC1 DBV 69 DBV HBC2 2HBC H 0 0 N N N -8.977 43.829 39.332 -2.479 1.349 -4.062 HBC2 DBV 70 DBV H2C1 1H2C H 0 0 N N N -10.420 41.719 37.211 -4.239 1.498 -7.287 H2C1 DBV 71 DBV HND HND H 0 1 N N N -12.973 43.981 44.890 -1.273 1.331 1.342 HND DBV 72 DBV H1D1 1H1D H 0 0 N N N -10.986 42.439 45.944 -1.101 -1.077 2.279 H1D1 DBV 73 DBV HMD1 1HMD H 0 0 N N N -12.333 39.131 47.551 -3.410 -1.528 5.456 HMD1 DBV 74 DBV HMD2 2HMD H 0 0 N N N -11.568 39.338 45.921 -3.890 -2.212 3.884 HMD2 DBV 75 DBV HMD3 3HMD H 0 0 N N N -10.860 40.148 47.269 -2.257 -2.513 4.524 HMD3 DBV 76 DBV HAD1 1HAD H 0 0 N N N -14.384 39.913 48.422 -3.392 0.329 6.289 HAD1 DBV 77 DBV HBD1 1HBD H 0 0 N N N -16.001 42.422 48.107 -3.250 2.621 7.007 HBD1 DBV 78 DBV HBD2 2HBD H 0 0 N N N -16.404 40.917 49.259 -2.516 3.094 5.352 HBD2 DBV 79 # 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 DBV NA C1A SING N N 1 DBV NA C4A SING N N 2 DBV NA HNA SING N N 3 DBV C1A C2A SING N N 4 DBV C1A OA DOUB N N 5 DBV C2A C3A DOUB N N 6 DBV C2A CMA SING N N 7 DBV C3A C4A SING N N 8 DBV C3A CAA SING N N 9 DBV C4A CHA DOUB N Z 10 DBV CMA HMA1 SING N N 11 DBV CMA HMA2 SING N N 12 DBV CMA HMA3 SING N N 13 DBV CBA CAA DOUB N N 14 DBV CBA HBA1 SING N N 15 DBV CBA HBA2 SING N N 16 DBV CHA C1B SING N N 17 DBV CHA HHA1 SING N N 18 DBV CAA HAA1 SING N N 19 DBV NB C1B SING Y N 20 DBV NB C4B SING Y N 21 DBV NB HNB SING N N 22 DBV C1B C2B DOUB Y N 23 DBV C2B C3B SING Y N 24 DBV C2B CMB SING N N 25 DBV C3B C4B DOUB Y N 26 DBV C3B CAB SING N N 27 DBV C4B CHB SING N N 28 DBV CHB C1C DOUB N Z 29 DBV CHB HHB1 SING N N 30 DBV CMB HMB1 SING N N 31 DBV CMB HMB2 SING N N 32 DBV CMB HMB3 SING N N 33 DBV CAB CBB SING N N 34 DBV CAB HAB1 SING N N 35 DBV CAB HAB2 SING N N 36 DBV CBB CGB SING N N 37 DBV CBB HBB1 SING N N 38 DBV CBB HBB2 SING N N 39 DBV CGB O1B DOUB N N 40 DBV CGB O2B SING N N 41 DBV O2B H2B1 SING N N 42 DBV CHC C4C SING N N 43 DBV CHC C1D SING N N 44 DBV CHC HHC1 SING N N 45 DBV CHC HHC2 SING N N 46 DBV NC C1C SING N N 47 DBV NC C4C DOUB N N 48 DBV C1C C2C SING N N 49 DBV C2C C3C DOUB N N 50 DBV C2C CAC SING N N 51 DBV C3C C4C SING N N 52 DBV C3C CMC SING N N 53 DBV CMC HMC1 SING N N 54 DBV CMC HMC2 SING N N 55 DBV CMC HMC3 SING N N 56 DBV CAC CBC SING N N 57 DBV CAC HAC1 SING N N 58 DBV CAC HAC2 SING N N 59 DBV CBC CGC SING N N 60 DBV CBC HBC1 SING N N 61 DBV CBC HBC2 SING N N 62 DBV CGC O1C DOUB N N 63 DBV CGC O2C SING N N 64 DBV O2C H2C1 SING N N 65 DBV ND C1D SING N N 66 DBV ND C4D SING N N 67 DBV ND HND SING N N 68 DBV C1D C2D SING N N 69 DBV C1D H1D1 SING N N 70 DBV C2D C3D DOUB N N 71 DBV C2D CMD SING N N 72 DBV C3D C4D SING N N 73 DBV C3D CAD SING N N 74 DBV C4D OD DOUB N N 75 DBV CMD HMD1 SING N N 76 DBV CMD HMD2 SING N N 77 DBV CMD HMD3 SING N N 78 DBV CAD CBD DOUB N N 79 DBV CAD HAD1 SING N N 80 DBV CBD HBD1 SING N N 81 DBV CBD HBD2 SING N N 82 # 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 DBV SMILES_CANONICAL CACTVS 3.341 "CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" DBV SMILES CACTVS 3.341 "CC1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" DBV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C)C=C)\C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O" DBV SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O" DBV InChI InChI 1.03 "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1" DBV InChIKey InChI 1.03 ZQHDSLZHMAUUQK-ZTYGKHTCSA-N # 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 DBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DBV "Create component" 1999-07-08 EBI DBV "Modify descriptor" 2011-06-04 RCSB #