data_BLV # _chem_comp.id BLV _chem_comp.name "BILIVERDIN IX GAMMA CHROMOPHORE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H34 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 582.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLV _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 1BBP _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 BLV NA "N A" N 0 1 N N N 54.378 49.027 68.386 1.948 1.335 0.163 NA BLV 1 BLV C1A C1A C 0 1 N N N 55.469 49.452 67.766 1.729 1.954 -1.011 C1A BLV 2 BLV C2A C2A C 0 1 N N N 56.530 48.426 67.876 2.500 1.312 -2.010 C2A BLV 3 BLV C3A C3A C 0 1 N N N 55.961 47.392 68.619 3.186 0.300 -1.424 C3A BLV 4 BLV C4A C4A C 0 1 N N N 54.622 47.769 68.889 2.844 0.296 -0.049 C4A BLV 5 BLV CMA CMA C 0 1 N N N 56.619 46.135 69.035 4.134 -0.649 -2.111 CMA BLV 6 BLV OA "O A" O 0 1 N N N 55.614 50.565 67.258 0.990 2.907 -1.186 OA BLV 7 BLV CAA CAA C 0 1 N N N 57.927 48.556 67.410 2.550 1.687 -3.469 CAA BLV 8 BLV CBA CBA C 0 1 N N N 58.054 48.148 65.937 1.470 0.916 -4.231 CBA BLV 9 BLV CGA CGA C 0 1 N N N 59.529 48.103 65.537 1.519 1.291 -5.689 CGA BLV 10 BLV O1A O1A O 0 1 N N N 60.363 48.802 66.182 2.334 2.094 -6.080 O1A BLV 11 BLV O2A O2A O 0 1 N N N 59.848 47.365 64.564 0.658 0.735 -6.555 O2A BLV 12 BLV CHB CHB C 0 1 N N N 53.695 46.915 69.500 3.321 -0.575 0.905 CHB BLV 13 BLV NB "N B" N 0 1 Y N N 51.663 48.296 70.001 1.583 -0.005 2.576 NB BLV 14 BLV C1B C1B C 0 1 Y N N 52.486 47.182 70.161 2.790 -0.549 2.213 C1B BLV 15 BLV C2B C2B C 0 1 Y N N 51.903 46.288 71.088 3.399 -1.077 3.345 C2B BLV 16 BLV C3B C3B C 0 1 Y N N 50.687 46.898 71.519 2.552 -0.845 4.431 C3B BLV 17 BLV C4B C4B C 0 1 Y N N 50.557 48.113 70.829 1.411 -0.172 3.932 C4B BLV 18 BLV CMB CMB C 0 1 N N N 52.483 44.978 71.497 4.738 -1.767 3.394 CMB BLV 19 BLV CAB CAB C 0 1 N N N 49.669 46.395 72.472 2.797 -1.232 5.830 CAB BLV 20 BLV CBB CBB C 0 1 N N N 50.264 45.784 73.740 1.955 -2.056 6.449 CBB BLV 21 BLV CHC CHC C 0 1 N N N 49.483 48.983 71.066 0.313 0.244 4.678 CHC BLV 22 BLV NC "N C" N 0 1 Y N N 49.714 50.849 69.425 -1.230 0.136 2.748 NC BLV 23 BLV C1C C1C C 0 1 Y N N 49.166 50.238 70.532 -0.916 0.474 4.045 C1C BLV 24 BLV C2C C2C C 0 1 Y N N 48.143 51.053 71.045 -2.030 1.080 4.626 C2C BLV 25 BLV C3C C3C C 0 1 Y N N 48.073 52.215 70.237 -3.037 1.120 3.661 C3C BLV 26 BLV C4C C4C C 0 1 Y N N 49.078 52.070 69.240 -2.522 0.522 2.492 C4C BLV 27 BLV CMC CMC C 0 1 N N N 47.340 50.767 72.244 -2.126 1.605 6.035 CMC BLV 28 BLV CAC CAC C 0 1 N N N 47.233 53.394 70.541 -4.391 1.678 3.832 CAC BLV 29 BLV CBC CBC C 0 1 N N N 46.572 54.084 69.353 -5.169 1.243 4.817 CBC BLV 30 BLV CHD CHD C 0 1 N N N 49.403 52.992 68.230 -3.209 0.350 1.282 CHD BLV 31 BLV ND "N D" N 0 1 N N N 50.063 51.366 66.472 -1.437 -1.002 0.299 ND BLV 32 BLV C1D C1D C 0 1 N N N 49.747 52.657 66.903 -2.630 -0.380 0.251 C1D BLV 33 BLV C2D C2D C 0 1 N N N 49.940 53.573 65.843 -3.218 -0.612 -1.075 C2D BLV 34 BLV C3D C3D C 0 1 N N N 50.458 52.806 64.775 -2.327 -1.365 -1.762 C3D BLV 35 BLV C4D C4D C 0 1 N N N 50.463 51.407 65.233 -1.194 -1.606 -0.858 C4D BLV 36 BLV CMD CMD C 0 1 N N N 49.719 55.043 65.897 -4.546 -0.104 -1.575 CMD BLV 37 BLV OD "O D" O 0 1 N N N 50.897 50.448 64.602 -0.193 -2.255 -1.128 OD BLV 38 BLV CAD CAD C 0 1 N N N 51.157 53.263 63.561 -2.473 -1.863 -3.177 CAD BLV 39 BLV CBD CBD C 0 1 N N N 50.233 53.875 62.543 -1.878 -0.837 -4.143 CBD BLV 40 BLV CGD CGD C 0 1 N N N 51.195 54.225 61.430 -2.023 -1.336 -5.558 CGD BLV 41 BLV O1D O1D O 0 1 N N N 51.447 55.448 61.200 -2.548 -2.403 -5.771 O1D BLV 42 BLV O2D O2D O 0 1 N N N 51.707 53.243 60.820 -1.569 -0.594 -6.580 O2D BLV 43 BLV HA "H A" H 0 1 N N N 53.515 49.565 68.461 1.546 1.572 1.014 HA BLV 44 BLV HMA1 1HMA H 0 0 N N N 56.164 45.308 69.629 4.533 -1.354 -1.381 HMA1 BLV 45 BLV HMA2 2HMA H 0 0 N N N 57.010 45.666 68.102 3.600 -1.195 -2.889 HMA2 BLV 46 BLV HMA3 3HMA H 0 0 N N N 57.544 46.435 69.579 4.953 -0.086 -2.558 HMA3 BLV 47 BLV HAA1 1HAA H 0 0 N N N 58.326 49.581 67.589 2.374 2.758 -3.575 HAA1 BLV 48 BLV HAA2 2HAA H 0 0 N N N 58.631 47.984 68.057 3.530 1.438 -3.875 HAA2 BLV 49 BLV HBA1 1HBA H 0 0 N N N 57.531 47.186 65.721 1.645 -0.154 -4.125 HBA1 BLV 50 BLV HBA2 2HBA H 0 0 N N N 57.457 48.809 65.266 0.490 1.165 -3.824 HBA2 BLV 51 BLV H2A H2A H 0 1 N N N 60.764 47.337 64.315 0.690 0.975 -7.491 H2A BLV 52 BLV HHB HHB H 0 1 N N N 53.963 45.846 69.452 4.102 -1.277 0.652 HHB BLV 53 BLV HB "H B" H 0 1 N N N 51.837 49.095 69.392 0.955 0.425 1.975 HB BLV 54 BLV HMB1 1HMB H 0 0 N N N 52.023 44.272 72.228 4.601 -2.838 3.240 HMB1 BLV 55 BLV HMB2 2HMB H 0 0 N N N 52.657 44.398 70.560 5.382 -1.368 2.610 HMB2 BLV 56 BLV HMB3 3HMB H 0 0 N N N 53.517 45.184 71.858 5.200 -1.596 4.366 HMB3 BLV 57 BLV HAB HAB H 0 1 N N N 48.588 46.467 72.261 3.659 -0.847 6.354 HAB BLV 58 BLV HBB1 1HBB H 0 0 N N N 51.344 45.711 73.951 2.134 -2.340 7.476 HBB1 BLV 59 BLV HBB2 2HBB H 0 0 N N N 49.506 45.409 74.449 1.092 -2.441 5.926 HBB2 BLV 60 BLV HHC HHC H 0 1 N N N 48.755 48.612 71.807 0.407 0.389 5.744 HHC BLV 61 BLV HC "H C" H 0 1 N N N 49.679 50.258 68.593 -0.636 -0.301 2.118 HC BLV 62 BLV HMC1 1HMC H 0 0 N N N 46.528 51.413 72.651 -3.116 2.031 6.198 HMC1 BLV 63 BLV HMC2 2HMC H 0 0 N N N 46.894 49.755 72.093 -1.961 0.789 6.739 HMC2 BLV 64 BLV HMC3 3HMC H 0 0 N N N 48.062 50.602 73.077 -1.370 2.375 6.188 HMC3 BLV 65 BLV HAC HAC H 0 1 N N N 47.108 53.735 71.582 -4.750 2.442 3.158 HAC BLV 66 BLV HBC1 1HBC H 0 0 N N N 46.696 53.742 68.311 -6.187 1.596 4.898 HBC1 BLV 67 BLV HBC2 2HBC H 0 0 N N N 45.945 54.963 69.579 -4.785 0.535 5.537 HBC2 BLV 68 BLV HHD HHD H 0 1 N N N 49.386 54.061 68.499 -4.188 0.787 1.150 HHD BLV 69 BLV HMD1 1HMD H 0 0 N N N 49.871 55.765 65.061 -5.033 0.472 -0.789 HMD1 BLV 70 BLV HMD2 2HMD H 0 0 N N N 48.671 55.188 66.249 -4.387 0.529 -2.447 HMD2 BLV 71 BLV HMD3 3HMD H 0 0 N N N 50.329 55.419 66.750 -5.177 -0.949 -1.850 HMD3 BLV 72 BLV HAD1 1HAD H 0 0 N N N 51.984 53.964 63.819 -1.945 -2.811 -3.284 HAD1 BLV 73 BLV HAD2 2HAD H 0 0 N N N 51.752 52.435 63.110 -3.529 -2.008 -3.404 HAD2 BLV 74 BLV HBD1 1HBD H 0 0 N N N 49.369 53.237 62.241 -2.406 0.110 -4.036 HBD1 BLV 75 BLV HBD2 2HBD H 0 0 N N N 49.609 54.721 62.915 -0.822 -0.692 -3.915 HBD2 BLV 76 BLV H2D H2D H 0 1 N N N 52.311 53.462 60.120 -1.662 -0.914 -7.488 H2D BLV 77 # 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 BLV NA C1A SING N N 1 BLV NA C4A SING N N 2 BLV NA HA SING N N 3 BLV C1A C2A SING N N 4 BLV C1A OA DOUB N N 5 BLV C2A C3A DOUB N N 6 BLV C2A CAA SING N N 7 BLV C3A C4A SING N N 8 BLV C3A CMA SING N N 9 BLV C4A CHB DOUB N Z 10 BLV CMA HMA1 SING N N 11 BLV CMA HMA2 SING N N 12 BLV CMA HMA3 SING N N 13 BLV CAA CBA SING N N 14 BLV CAA HAA1 SING N N 15 BLV CAA HAA2 SING N N 16 BLV CBA CGA SING N N 17 BLV CBA HBA1 SING N N 18 BLV CBA HBA2 SING N N 19 BLV CGA O1A DOUB N N 20 BLV CGA O2A SING N N 21 BLV O2A H2A SING N N 22 BLV CHB C1B SING N N 23 BLV CHB HHB SING N N 24 BLV NB C1B SING Y N 25 BLV NB C4B SING Y N 26 BLV NB HB SING N N 27 BLV C1B C2B DOUB Y N 28 BLV C2B C3B SING Y N 29 BLV C2B CMB SING N N 30 BLV C3B C4B DOUB Y N 31 BLV C3B CAB SING N N 32 BLV C4B CHC SING N N 33 BLV CMB HMB1 SING N N 34 BLV CMB HMB2 SING N N 35 BLV CMB HMB3 SING N N 36 BLV CAB CBB DOUB N N 37 BLV CAB HAB SING N N 38 BLV CBB HBB1 SING N N 39 BLV CBB HBB2 SING N N 40 BLV CHC C1C DOUB N Z 41 BLV CHC HHC SING N N 42 BLV NC C1C SING Y N 43 BLV NC C4C SING Y N 44 BLV NC HC SING N N 45 BLV C1C C2C SING Y N 46 BLV C2C C3C DOUB Y N 47 BLV C2C CMC SING N N 48 BLV C3C C4C SING Y N 49 BLV C3C CAC SING N N 50 BLV C4C CHD DOUB N Z 51 BLV CMC HMC1 SING N N 52 BLV CMC HMC2 SING N N 53 BLV CMC HMC3 SING N N 54 BLV CAC CBC DOUB N N 55 BLV CAC HAC SING N N 56 BLV CBC HBC1 SING N N 57 BLV CBC HBC2 SING N N 58 BLV CHD C1D SING N N 59 BLV CHD HHD SING N N 60 BLV ND C1D DOUB N N 61 BLV ND C4D SING N N 62 BLV C1D C2D SING N N 63 BLV C2D C3D DOUB N N 64 BLV C2D CMD SING N N 65 BLV C3D C4D SING N N 66 BLV C3D CAD SING N N 67 BLV C4D OD DOUB N N 68 BLV CMD HMD1 SING N N 69 BLV CMD HMD2 SING N N 70 BLV CMD HMD3 SING N N 71 BLV CAD CBD SING N N 72 BLV CAD HAD1 SING N N 73 BLV CAD HAD2 SING N N 74 BLV CBD CGD SING N N 75 BLV CBD HBD1 SING N N 76 BLV CBD HBD2 SING N N 77 BLV CGD O1D DOUB N N 78 BLV CGD O2D SING N N 79 BLV O2D H2D SING N N 80 # 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 BLV SMILES_CANONICAL CACTVS 3.341 "CC1=C(CCC(O)=O)C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C" BLV SMILES CACTVS 3.341 "CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(=CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C" BLV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)\C=C/3\C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C" BLV SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C" BLV InChI InChI 1.03 "InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-" BLV InChIKey InChI 1.03 ISQGGWQAVOHBFX-BGSBWKAWSA-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 BLV "SYSTEMATIC NAME" ACD-LABS 4.04 "3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid" BLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[5-[[5-[(Z)-[5-[[4-(2-carboxyethyl)-3-methyl-5-oxo-pyrrol-2-yl]methylidene]-4-ethenyl-3-methyl-pyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxo-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 BLV "Create component" 1999-07-08 RCSB BLV "Modify descriptor" 2011-06-04 RCSB #