data_PUB # _chem_comp.id PUB _chem_comp.name PHYCOUROBILIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H42 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 590.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUB _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 1B8D _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 PUB CHC CHC C 0 1 N N N 38.500 -6.457 -21.046 -3.684 0.471 -0.686 CHC PUB 1 PUB NC NC N 0 1 N N N 38.708 -8.973 -20.912 -1.538 0.424 0.611 NC PUB 2 PUB C1C C1C C 0 1 N N N 38.658 -9.997 -21.827 -1.111 0.614 1.875 C1C PUB 3 PUB C2C C2C C 0 1 N N N 38.544 -9.557 -23.149 -2.238 0.923 2.669 C2C PUB 4 PUB C3C C3C C 0 1 N N N 38.506 -8.171 -23.087 -3.314 0.915 1.829 C3C PUB 5 PUB C4C C4C C 0 1 N N N 38.615 -7.817 -21.665 -2.839 0.597 0.554 C4C PUB 6 PUB CMC CMC C 0 1 N N N 38.364 -7.264 -24.272 -4.747 1.192 2.206 CMC PUB 7 PUB CAC CAC C 0 1 N N N 38.457 -10.405 -24.376 -2.248 1.214 4.148 CAC PUB 8 PUB CBC CBC C 0 1 N N N 36.988 -10.765 -24.622 -2.455 -0.088 4.923 CBC PUB 9 PUB CGC CGC C 0 1 N N N 36.783 -11.583 -25.888 -2.466 0.202 6.401 CGC PUB 10 PUB O1C O1C O 0 1 N N N 36.127 -11.078 -26.823 -2.323 1.335 6.795 O1C PUB 11 PUB O2C O2C O 0 1 N N N 37.277 -12.731 -25.945 -2.635 -0.797 7.281 O2C PUB 12 PUB ND ND N 0 1 N N N 40.507 -5.799 -22.306 -2.153 -1.192 -1.654 ND PUB 13 PUB C1D C1D C 0 1 N N R 39.877 -5.793 -20.975 -2.791 0.111 -1.876 C1D PUB 14 PUB C2D C2D C 0 1 N N N 39.779 -4.363 -20.599 -3.627 -0.044 -3.126 C2D PUB 15 PUB C3D C3D C 0 1 N N N 40.194 -3.587 -21.743 -3.467 -1.296 -3.545 C3D PUB 16 PUB C4D C4D C 0 1 N N N 40.635 -4.478 -22.756 -2.558 -2.011 -2.643 C4D PUB 17 PUB CMD CMD C 0 1 N N N 39.351 -3.833 -19.267 -4.480 1.016 -3.773 CMD PUB 18 PUB CBD CBD C 0 1 N N N 41.615 -1.578 -21.932 -3.217 -1.678 -5.982 CBD PUB 19 PUB OD OD O 0 1 N N N 41.073 -4.128 -23.868 -2.221 -3.173 -2.768 OD PUB 20 PUB NA NA N 0 1 N N N 41.213 -11.846 -15.974 1.698 1.533 -2.613 NA PUB 21 PUB C1A C1A C 0 1 N N N 41.608 -12.523 -14.833 1.291 1.734 -3.880 C1A PUB 22 PUB C2A C2A C 0 1 N N N 40.965 -11.917 -13.669 2.158 1.000 -4.808 C2A PUB 23 PUB C3A C3A C 0 1 N N N 40.022 -10.926 -14.155 3.095 0.349 -4.127 C3A PUB 24 PUB C4A C4A C 0 1 N N S 40.111 -10.937 -15.618 2.863 0.641 -2.663 C4A PUB 25 PUB CMA CMA C 0 1 N N N 41.255 -12.290 -12.211 2.008 0.987 -6.307 CMA PUB 26 PUB CBA CBA C 0 1 N N N 39.946 -9.123 -12.469 5.417 0.332 -4.999 CBA PUB 27 PUB OA OA O 0 1 N N N 42.449 -13.443 -14.793 0.343 2.422 -4.208 OA PUB 28 PUB CHA CHA C 0 1 N N N 38.765 -11.361 -16.263 2.571 -0.651 -1.897 CHA PUB 29 PUB CAA CAA C 0 1 N N N 39.122 -10.064 -13.333 4.181 -0.521 -4.706 CAA PUB 30 PUB CAD CAD C 0 1 N N N 40.177 -2.082 -21.887 -4.120 -1.891 -4.766 CAD PUB 31 PUB NB NB N 0 1 Y N N 38.733 -10.937 -18.768 1.086 -0.052 0.070 NB PUB 32 PUB C1B C1B C 0 1 Y N N 38.959 -11.775 -17.692 2.297 -0.326 -0.451 C1B PUB 33 PUB C2B C2B C 0 1 Y N N 39.229 -13.090 -18.188 3.233 -0.270 0.534 C2B PUB 34 PUB C3B C3B C 0 1 Y N N 39.169 -13.026 -19.587 2.587 0.060 1.721 C3B PUB 35 PUB C4B C4B C 0 1 Y N N 38.844 -11.643 -19.952 1.232 0.193 1.422 C4B PUB 36 PUB CHB CHB C 0 1 N N N 38.678 -11.223 -21.235 0.211 0.515 2.323 CHB PUB 37 PUB CMB CMB C 0 1 N N N 39.523 -14.314 -17.366 4.711 -0.514 0.367 CMB PUB 38 PUB CAB CAB C 0 1 N N N 39.424 -14.164 -20.539 3.229 0.236 3.073 CAB PUB 39 PUB CBB CBB C 0 1 N N N 40.896 -14.144 -21.007 3.248 -1.105 3.807 CBB PUB 40 PUB CGB CGB C 0 1 N N N 41.893 -14.259 -19.859 3.890 -0.929 5.159 CGB PUB 41 PUB O1B O1B O 0 1 N N N 42.120 -15.377 -19.370 4.292 0.158 5.500 O1B PUB 42 PUB O2B O2B O 0 1 N N N 42.448 -13.227 -19.433 4.016 -1.980 5.984 O2B PUB 43 PUB HHC1 1HHC H 0 0 N N N 37.755 -5.818 -21.577 -4.429 -0.310 -0.541 HHC1 PUB 44 PUB HHC2 2HHC H 0 0 N N N 38.002 -6.493 -20.048 -4.185 1.419 -0.882 HHC2 PUB 45 PUB HMC1 1HMC H 0 0 N N N 38.333 -6.150 -24.222 -5.379 1.107 1.322 HMC1 PUB 46 PUB HMC2 2HMC H 0 0 N N N 39.180 -7.532 -24.982 -5.071 0.470 2.956 HMC2 PUB 47 PUB HMC3 3HMC H 0 0 N N N 37.446 -7.587 -24.816 -4.827 2.200 2.614 HMC3 PUB 48 PUB HAC1 1HAC H 0 0 N N N 38.932 -9.922 -25.262 -1.297 1.661 4.437 HAC1 PUB 49 PUB HAC2 2HAC H 0 0 N N N 39.112 -11.304 -24.319 -3.059 1.906 4.376 HAC2 PUB 50 PUB HBC1 1HBC H 0 0 N N N 36.551 -11.283 -23.737 -3.406 -0.535 4.633 HBC1 PUB 51 PUB HBC2 2HBC H 0 0 N N N 36.349 -9.850 -24.630 -1.644 -0.779 4.694 HBC2 PUB 52 PUB HOC2 2HOC H 0 0 N N N 37.149 -13.241 -26.735 -2.642 -0.610 8.229 HOC2 PUB 53 PUB HND HND H 0 1 N N N 41.394 -6.221 -22.256 -1.550 -1.420 -0.929 HND PUB 54 PUB H1D1 1H1D H 0 0 N N N 40.461 -6.365 -20.218 -2.034 0.881 -2.023 H1D1 PUB 55 PUB HMD1 1HMD H 0 0 N N N 39.277 -2.757 -18.984 -4.962 0.603 -4.659 HMD1 PUB 56 PUB HMD2 2HMD H 0 0 N N N 38.353 -4.283 -19.054 -5.241 1.350 -3.068 HMD2 PUB 57 PUB HMD3 3HMD H 0 0 N N N 40.012 -4.313 -18.509 -3.854 1.860 -4.060 HMD3 PUB 58 PUB HBD1 1HBD H 0 0 N N N 41.602 -0.468 -22.038 -3.689 -2.108 -6.866 HBD1 PUB 59 PUB HBD2 2HBD H 0 0 N N N 42.212 -1.915 -21.053 -3.061 -0.610 -6.137 HBD2 PUB 60 PUB HBD3 3HBD H 0 0 N N N 42.216 -2.075 -22.728 -2.256 -2.164 -5.811 HBD3 PUB 61 PUB HNA HNA H 0 1 N N N 40.931 -12.481 -16.649 1.294 1.906 -1.814 HNA PUB 62 PUB H4A1 1H4A H 0 0 N N N 40.318 -9.914 -16.012 3.736 1.138 -2.242 H4A1 PUB 63 PUB HMA1 1HMA H 0 0 N N N 40.764 -11.827 -11.322 1.157 1.605 -6.593 HMA1 PUB 64 PUB HMA2 2HMA H 0 0 N N N 41.102 -13.391 -12.125 2.914 1.381 -6.767 HMA2 PUB 65 PUB HMA3 3HMA H 0 0 N N N 42.354 -12.179 -12.064 1.843 -0.035 -6.647 HMA3 PUB 66 PUB HBA1 1HBA H 0 0 N N N 39.273 -8.479 -11.855 6.202 -0.297 -5.418 HBA1 PUB 67 PUB HBA2 2HBA H 0 0 N N N 40.685 -9.672 -11.840 5.158 1.113 -5.714 HBA2 PUB 68 PUB HBA3 3HBA H 0 0 N N N 40.662 -8.520 -13.074 5.771 0.788 -4.075 HBA3 PUB 69 PUB HHA1 1HHA H 0 0 N N N 38.257 -12.157 -15.669 1.700 -1.141 -2.331 HHA1 PUB 70 PUB HHA2 2HHA H 0 0 N N N 37.993 -10.561 -16.167 3.433 -1.315 -1.964 HHA2 PUB 71 PUB HAA1 1HAA H 0 0 N N N 38.382 -9.514 -13.961 3.827 -0.977 -5.631 HAA1 PUB 72 PUB HAA2 2HAA H 0 0 N N N 38.405 -10.666 -12.727 4.440 -1.302 -3.992 HAA2 PUB 73 PUB HAD1 1HAD H 0 0 N N N 39.579 -1.744 -22.765 -4.276 -2.959 -4.611 HAD1 PUB 74 PUB HAD2 2HAD H 0 0 N N N 39.575 -1.584 -21.090 -5.081 -1.405 -4.937 HAD2 PUB 75 PUB HNB HNB H 0 1 N N N 38.535 -10.015 -18.760 0.249 -0.031 -0.420 HNB PUB 76 PUB HHB1 1HHB H 0 0 N N N 38.527 -12.052 -21.946 0.443 0.687 3.363 HHB1 PUB 77 PUB HMB1 1HMB H 0 0 N N N 39.733 -15.338 -17.752 4.925 -1.571 0.528 HMB1 PUB 78 PUB HMB2 2HMB H 0 0 N N N 40.382 -14.047 -16.707 5.014 -0.232 -0.640 HMB2 PUB 79 PUB HMB3 3HMB H 0 0 N N N 38.674 -14.419 -16.650 5.262 0.082 1.093 HMB3 PUB 80 PUB HAB1 1HAB H 0 0 N N N 39.139 -15.148 -20.099 4.251 0.595 2.946 HAB1 PUB 81 PUB HAB2 2HAB H 0 0 N N N 38.712 -14.157 -21.397 2.659 0.961 3.654 HAB2 PUB 82 PUB HBB1 1HBB H 0 0 N N N 41.079 -14.933 -21.772 2.227 -1.464 3.934 HBB1 PUB 83 PUB HBB2 2HBB H 0 0 N N N 41.103 -13.238 -21.623 3.818 -1.829 3.226 HBB2 PUB 84 PUB HOB2 2HOB H 0 0 N N N 43.069 -13.298 -18.717 4.428 -1.867 6.852 HOB2 PUB 85 # 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 PUB CHC C4C SING N N 1 PUB CHC C1D SING N N 2 PUB CHC HHC1 SING N N 3 PUB CHC HHC2 SING N N 4 PUB NC C1C SING N N 5 PUB NC C4C DOUB N N 6 PUB C1C C2C SING N N 7 PUB C1C CHB DOUB N Z 8 PUB C2C C3C DOUB N N 9 PUB C2C CAC SING N N 10 PUB C3C C4C SING N N 11 PUB C3C CMC SING N N 12 PUB CMC HMC1 SING N N 13 PUB CMC HMC2 SING N N 14 PUB CMC HMC3 SING N N 15 PUB CAC CBC SING N N 16 PUB CAC HAC1 SING N N 17 PUB CAC HAC2 SING N N 18 PUB CBC CGC SING N N 19 PUB CBC HBC1 SING N N 20 PUB CBC HBC2 SING N N 21 PUB CGC O1C DOUB N N 22 PUB CGC O2C SING N N 23 PUB O2C HOC2 SING N N 24 PUB ND C1D SING N N 25 PUB ND C4D SING N N 26 PUB ND HND SING N N 27 PUB C1D C2D SING N N 28 PUB C1D H1D1 SING N N 29 PUB C2D C3D DOUB N N 30 PUB C2D CMD SING N N 31 PUB C3D C4D SING N N 32 PUB C3D CAD SING N N 33 PUB C4D OD DOUB N N 34 PUB CMD HMD1 SING N N 35 PUB CMD HMD2 SING N N 36 PUB CMD HMD3 SING N N 37 PUB CBD CAD SING N N 38 PUB CBD HBD1 SING N N 39 PUB CBD HBD2 SING N N 40 PUB CBD HBD3 SING N N 41 PUB NA C1A SING N N 42 PUB NA C4A SING N N 43 PUB NA HNA SING N N 44 PUB C1A C2A SING N N 45 PUB C1A OA DOUB N N 46 PUB C2A C3A DOUB N N 47 PUB C2A CMA SING N N 48 PUB C3A C4A SING N N 49 PUB C3A CAA SING N N 50 PUB C4A CHA SING N N 51 PUB C4A H4A1 SING N N 52 PUB CMA HMA1 SING N N 53 PUB CMA HMA2 SING N N 54 PUB CMA HMA3 SING N N 55 PUB CBA CAA SING N N 56 PUB CBA HBA1 SING N N 57 PUB CBA HBA2 SING N N 58 PUB CBA HBA3 SING N N 59 PUB CHA C1B SING N N 60 PUB CHA HHA1 SING N N 61 PUB CHA HHA2 SING N N 62 PUB CAA HAA1 SING N N 63 PUB CAA HAA2 SING N N 64 PUB CAD HAD1 SING N N 65 PUB CAD HAD2 SING N N 66 PUB NB C1B SING Y N 67 PUB NB C4B SING Y N 68 PUB NB HNB SING N N 69 PUB C1B C2B DOUB Y N 70 PUB C2B C3B SING Y N 71 PUB C2B CMB SING N N 72 PUB C3B C4B DOUB Y N 73 PUB C3B CAB SING N N 74 PUB C4B CHB SING N N 75 PUB CHB HHB1 SING N N 76 PUB CMB HMB1 SING N N 77 PUB CMB HMB2 SING N N 78 PUB CMB HMB3 SING N N 79 PUB CAB CBB SING N N 80 PUB CAB HAB1 SING N N 81 PUB CAB HAB2 SING N N 82 PUB CBB CGB SING N N 83 PUB CBB HBB1 SING N N 84 PUB CBB HBB2 SING N N 85 PUB CGB O1B DOUB N N 86 PUB CGB O2B SING N N 87 PUB O2B HOB2 SING N N 88 # 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 PUB SMILES_CANONICAL CACTVS 3.341 "CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C" PUB SMILES CACTVS 3.341 "CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C" PUB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC1=C(C(=O)N[C@H]1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C" PUB SMILES "OpenEye OEToolkits" 1.5.0 "CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C" PUB InChI InChI 1.03 "InChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1" PUB InChIKey InChI 1.03 KDCCOOGTVSRCHX-YYVBKQGDSA-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 PUB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-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 PUB "Create component" 1999-07-08 EBI PUB "Modify descriptor" 2011-06-04 RCSB #