data_4BY # _chem_comp.id 4BY _chem_comp.name "5-methyl-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-27 _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 175.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3KCE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4BY C1 C1 C 0 1 Y N N 4.657 44.526 11.576 -1.566 -0.081 -0.003 C1 4BY 1 4BY N2 N2 N 0 1 Y N N 4.307 43.555 10.723 -0.874 1.116 -0.002 N2 4BY 2 4BY C3 C3 C 0 1 Y N N 5.086 44.021 12.738 -0.677 -1.109 -0.004 C3 4BY 3 4BY C4 C4 C 0 1 Y N N 5.010 42.688 12.628 0.625 -0.553 -0.002 C4 4BY 4 4BY C5 C5 C 0 1 Y N N 4.522 42.391 11.348 0.474 0.848 -0.001 C5 4BY 5 4BY C6 C6 C 0 1 N N N 4.549 46.004 11.233 -3.028 -0.219 0.001 C6 4BY 6 4BY C7 C7 C 0 1 Y N N 5.323 41.645 13.502 1.910 -1.112 -0.001 C7 4BY 7 4BY O8 O8 O 0 1 N N N 3.974 46.284 10.150 -3.534 -1.325 0.004 O8 4BY 8 4BY C9 C9 C 0 1 Y N N 4.365 41.064 10.947 1.606 1.658 0.001 C9 4BY 9 4BY O10 O10 O 0 1 N N N 5.026 46.850 12.029 -3.810 0.880 0.000 O10 4BY 10 4BY C11 C11 C 0 1 Y N N 5.147 40.308 13.101 3.004 -0.297 0.001 C11 4BY 11 4BY C12 C12 C 0 1 Y N N 4.668 40.018 11.821 2.858 1.085 0.002 C12 4BY 12 4BY C13 C13 C 0 1 N N N 5.480 39.164 14.068 4.385 -0.901 0.002 C13 4BY 13 4BY H3 H3 H 0 1 N N N 5.427 44.579 13.597 -0.920 -2.161 -0.004 H3 4BY 14 4BY H7 H7 H 0 1 N N N 5.701 41.865 14.489 2.034 -2.185 -0.002 H7 4BY 15 4BY H9 H9 H 0 1 N N N 4.006 40.844 9.952 1.503 2.733 0.002 H9 4BY 16 4BY HO10 HO10 H 0 0 N N N 4.884 47.724 11.685 -4.766 0.738 0.003 HO10 4BY 17 4BY H12 H12 H 0 1 N N N 4.533 38.993 11.510 3.734 1.715 0.004 H12 4BY 18 4BY H13 H13 H 0 1 N N N 4.587 38.911 14.659 4.719 -1.046 -1.026 H13 4BY 19 4BY H13A H13A H 0 0 N N N 5.803 38.282 13.495 5.074 -0.232 0.517 H13A 4BY 20 4BY H13B H13B H 0 0 N N N 6.289 39.479 14.744 4.360 -1.863 0.515 H13B 4BY 21 4BY HN2 HN2 H 0 1 N N N 3.953 43.676 9.796 -1.275 1.999 -0.002 HN2 4BY 22 # 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 4BY N2 C1 SING Y N 1 4BY C6 C1 SING N N 2 4BY C1 C3 DOUB Y N 3 4BY N2 C5 SING Y N 4 4BY C4 C3 SING Y N 5 4BY C3 H3 SING N N 6 4BY C5 C4 DOUB Y N 7 4BY C4 C7 SING Y N 8 4BY C9 C5 SING Y N 9 4BY O8 C6 DOUB N N 10 4BY C6 O10 SING N N 11 4BY C11 C7 DOUB Y N 12 4BY C7 H7 SING N N 13 4BY C9 C12 DOUB Y N 14 4BY C9 H9 SING N N 15 4BY O10 HO10 SING N N 16 4BY C12 C11 SING Y N 17 4BY C11 C13 SING N N 18 4BY C12 H12 SING N N 19 4BY C13 H13 SING N N 20 4BY C13 H13A SING N N 21 4BY C13 H13B SING N N 22 4BY N2 HN2 SING N N 23 # 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 4BY SMILES ACDLabs 11.02 "O=C(O)c2cc1cc(ccc1n2)C" 4BY SMILES_CANONICAL CACTVS 3.352 "Cc1ccc2[nH]c(cc2c1)C(O)=O" 4BY SMILES CACTVS 3.352 "Cc1ccc2[nH]c(cc2c1)C(O)=O" 4BY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)cc([nH]2)C(=O)O" 4BY SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)cc([nH]2)C(=O)O" 4BY InChI InChI 1.03 "InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)" 4BY InChIKey InChI 1.03 DAITVOCMWPNFTL-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 4BY "SYSTEMATIC NAME" ACDLabs 11.02 "5-methyl-1H-indole-2-carboxylic acid" 4BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-methyl-1H-indole-2-carboxylic 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 4BY "Create component" 2009-10-27 PDBJ 4BY "Modify aromatic_flag" 2011-06-04 RCSB 4BY "Modify descriptor" 2011-06-04 RCSB #