data_CRR # _chem_comp.id CRR _chem_comp.name "3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CHROMOPYRROLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-07 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 385.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CRR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CRR C5 C5 C 0 1 Y N N -12.494 1.106 -38.802 2.108 -1.118 -0.094 C5 CRR 1 CRR C4 C4 C 0 1 Y N N -13.845 0.995 -39.113 1.965 -1.437 -1.443 C4 CRR 2 CRR C3 C3 C 0 1 Y N N -14.267 1.189 -40.423 2.591 -2.547 -1.951 C3 CRR 3 CRR C2 C2 C 0 1 Y N N -13.343 1.492 -41.418 3.365 -3.354 -1.128 C2 CRR 4 CRR C1 C1 C 0 1 Y N N -11.993 1.602 -41.103 3.517 -3.054 0.208 C1 CRR 5 CRR C20 C20 C 0 1 Y N N -11.571 1.409 -39.794 2.891 -1.933 0.742 C20 CRR 6 CRR N3 N3 N 0 1 Y N N -10.368 1.461 -39.223 2.853 -1.384 2.006 N3 CRR 7 CRR C19 C19 C 0 1 Y N N -10.480 1.208 -37.922 2.082 -0.260 2.009 C19 CRR 8 CRR C6 C6 C 0 1 Y N N -11.758 0.988 -37.630 1.588 -0.039 0.762 C6 CRR 9 CRR C7 C7 C 0 1 Y N N -12.308 0.709 -36.382 0.710 1.074 0.345 C7 CRR 10 CRR C8 C8 C 0 1 Y N N -13.047 -0.402 -35.993 1.118 2.316 -0.126 C8 CRR 11 CRR C36 C36 C 0 1 N N N -13.497 -1.555 -36.893 2.506 2.755 -0.297 C36 CRR 12 CRR O39 O39 O 0 1 N N N -13.365 -1.442 -38.130 3.420 2.004 -0.017 O39 CRR 13 CRR O40 O40 O 0 1 N N N -13.976 -2.562 -36.326 2.769 3.993 -0.766 O40 CRR 14 CRR N1 N1 N 0 1 Y N N -13.254 -0.368 -34.678 -0.001 3.062 -0.403 N1 CRR 15 CRR C9 C9 C 0 1 Y N N -12.671 0.724 -34.188 -1.119 2.318 -0.118 C9 CRR 16 CRR C35 C35 C 0 1 N N N -12.747 1.150 -32.721 -2.507 2.758 -0.279 C35 CRR 17 CRR O37 O37 O 0 1 N N N -11.942 2.014 -32.307 -3.421 2.008 0.007 O37 CRR 18 CRR O38 O38 O 0 1 N N N -13.609 0.593 -32.006 -2.772 3.996 -0.746 O38 CRR 19 CRR C10 C10 C 0 1 Y N N -12.055 1.427 -35.223 -0.709 1.072 0.345 C10 CRR 20 CRR C11 C11 C 0 1 Y N N -11.335 2.610 -35.152 -1.586 -0.042 0.761 C11 CRR 21 CRR C12 C12 C 0 1 Y N N -11.672 3.740 -35.889 -2.107 -1.119 -0.097 C12 CRR 22 CRR C13 C13 C 0 1 Y N N -12.716 4.044 -36.755 -1.972 -1.430 -1.449 C13 CRR 23 CRR C14 C14 C 0 1 Y N N -12.772 5.299 -37.348 -2.603 -2.537 -1.959 C14 CRR 24 CRR C15 C15 C 0 1 Y N N -11.786 6.242 -37.073 -3.375 -3.346 -1.137 C15 CRR 25 CRR C16 C16 C 0 1 Y N N -10.745 5.933 -36.207 -3.519 -3.054 0.201 C16 CRR 26 CRR C17 C17 C 0 1 Y N N -10.689 4.677 -35.613 -2.887 -1.937 0.738 C17 CRR 27 CRR N2 N2 N 0 1 Y N N -9.834 4.121 -34.757 -2.841 -1.395 2.005 N2 CRR 28 CRR C18 C18 C 0 1 Y N N -10.222 2.879 -34.476 -2.064 -0.275 2.011 C18 CRR 29 CRR H4 H4 H 0 1 N N N -14.562 0.759 -38.341 1.363 -0.812 -2.086 H4 CRR 30 CRR H3 H3 H 0 1 N N N -15.315 1.104 -40.669 2.481 -2.795 -2.996 H3 CRR 31 CRR H2 H2 H 0 1 N N N -13.674 1.642 -42.435 3.853 -4.225 -1.540 H2 CRR 32 CRR H1 H1 H 0 1 N N N -11.275 1.837 -41.874 4.122 -3.688 0.839 H1 CRR 33 CRR HN3 HN3 H 0 1 N N N -9.512 1.660 -39.700 3.309 -1.746 2.782 HN3 CRR 34 CRR H19 H19 H 0 1 N N N -9.663 1.185 -37.216 1.888 0.358 2.873 H19 CRR 35 CRR HO40 HO40 H 0 0 N N N -14.216 -3.209 -36.979 3.712 4.191 -0.845 HO40 CRR 36 CRR HN1 HN1 H 0 1 N N N -13.761 -1.048 -34.148 -0.002 3.969 -0.747 HN1 CRR 37 CRR HO38 HO38 H 0 0 N N N -13.550 0.928 -31.119 -3.716 4.196 -0.817 HO38 CRR 38 CRR H13 H13 H 0 1 N N N -13.479 3.309 -36.966 -1.373 -0.803 -2.092 H13 CRR 39 CRR H14 H14 H 0 1 N N N -13.580 5.543 -38.022 -2.500 -2.779 -3.006 H14 CRR 40 CRR H15 H15 H 0 1 N N N -11.830 7.217 -37.535 -3.867 -4.214 -1.551 H15 CRR 41 CRR H16 H16 H 0 1 N N N -9.981 6.666 -35.996 -4.121 -3.690 0.833 H16 CRR 42 CRR HN2 HN2 H 0 1 N N N -9.023 4.569 -34.382 -3.293 -1.761 2.781 HN2 CRR 43 CRR H18 H18 H 0 1 N N N -9.715 2.200 -33.807 -1.860 0.335 2.878 H18 CRR 44 # # 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 CRR C5 C20 DOUB Y N 1 CRR C5 C4 SING Y N 2 CRR C5 C6 SING Y N 3 CRR C4 C3 DOUB Y N 4 CRR C4 H4 SING N N 5 CRR C3 C2 SING Y N 6 CRR C3 H3 SING N N 7 CRR C2 C1 DOUB Y N 8 CRR C2 H2 SING N N 9 CRR C1 C20 SING Y N 10 CRR C1 H1 SING N N 11 CRR C20 N3 SING Y N 12 CRR N3 C19 SING Y N 13 CRR N3 HN3 SING N N 14 CRR C19 C6 DOUB Y N 15 CRR C19 H19 SING N N 16 CRR C6 C7 SING Y N 17 CRR C7 C8 DOUB Y N 18 CRR C7 C10 SING Y N 19 CRR C8 C36 SING N N 20 CRR C8 N1 SING Y N 21 CRR C36 O39 DOUB N N 22 CRR C36 O40 SING N N 23 CRR O40 HO40 SING N N 24 CRR N1 C9 SING Y N 25 CRR N1 HN1 SING N N 26 CRR C9 C10 DOUB Y N 27 CRR C9 C35 SING N N 28 CRR C35 O37 DOUB N N 29 CRR C35 O38 SING N N 30 CRR O38 HO38 SING N N 31 CRR C10 C11 SING Y N 32 CRR C11 C12 SING Y N 33 CRR C11 C18 DOUB Y N 34 CRR C12 C13 DOUB Y N 35 CRR C12 C17 SING Y N 36 CRR C13 C14 SING Y N 37 CRR C13 H13 SING N N 38 CRR C14 C15 DOUB Y N 39 CRR C14 H14 SING N N 40 CRR C15 C16 SING Y N 41 CRR C15 H15 SING N N 42 CRR C16 C17 DOUB Y N 43 CRR C16 H16 SING N N 44 CRR C17 N2 SING Y N 45 CRR N2 C18 SING Y N 46 CRR N2 HN2 SING N N 47 CRR C18 H18 SING N N 48 # # 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 CRR SMILES ACDLabs 10.04 "O=C(O)c5c(c2c1ccccc1nc2)c(c4c3ccccc3nc4)c(C(=O)O)n5" CRR SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45" CRR SMILES CACTVS 3.341 "OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45" CRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5" CRR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5" CRR InChI InChI 1.03 "InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)" CRR InChIKey InChI 1.03 FZDVNXHYGMEEDT-UHFFFAOYSA-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 CRR "SYSTEMATIC NAME" ACDLabs 10.04 "3,4-di-1H-indol-3-yl-1H-pyrrole-2,5-dicarboxylic acid" CRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic 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 CRR "Create component" 2007-06-07 RCSB CRR "Modify aromatic_flag" 2011-06-04 RCSB CRR "Modify descriptor" 2011-06-04 RCSB CRR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CRR _pdbx_chem_comp_synonyms.name "CHROMOPYRROLIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##