data_3VY # _chem_comp.id 3VY _chem_comp.name "(1-methyl-1H-indol-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-21 _chem_comp.pdbx_modified_date 2015-12-18 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VY _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 4WXP _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 3VY C8 C1 C 0 1 Y N N 34.084 -1.204 17.177 0.085 1.725 0.387 C8 3VY 1 3VY C4 C2 C 0 1 Y N N 36.526 1.180 18.272 -2.800 -0.344 -0.324 C4 3VY 2 3VY C5 C3 C 0 1 Y N N 35.554 0.216 18.031 -1.607 0.303 -0.019 C5 3VY 3 3VY C2 C4 C 0 1 Y N N 36.292 0.822 20.659 -1.749 -2.468 0.076 C2 3VY 4 3VY C9 C5 C 0 1 Y N N 33.981 -1.371 18.559 0.595 0.501 0.596 C9 3VY 5 3VY C10 C6 C 0 1 N N N 35.400 0.199 15.533 -2.106 2.761 -0.284 C10 3VY 6 3VY C11 C7 C 0 1 N N N 33.086 -2.327 19.326 2.005 0.177 1.016 C11 3VY 7 3VY C12 C8 C 0 1 N N N 32.364 -1.664 20.487 2.836 -0.124 -0.205 C12 3VY 8 3VY C3 C9 C 0 1 Y N N 36.890 1.487 19.586 -2.862 -1.720 -0.280 C3 3VY 9 3VY O14 O1 O 0 1 N N N 32.557 -2.089 21.649 4.133 -0.441 -0.073 O14 3VY 10 3VY O13 O2 O 0 1 N N N 31.589 -0.715 20.246 2.333 -0.080 -1.303 O13 3VY 11 3VY C6 C10 C 0 1 Y N N 34.970 -0.427 19.111 -0.481 -0.460 0.341 C6 3VY 12 3VY C1 C11 C 0 1 Y N N 35.313 -0.142 20.423 -0.569 -1.852 0.385 C1 3VY 13 3VY N7 N1 N 0 1 Y N N 35.013 -0.263 16.895 -1.231 1.627 0.024 N7 3VY 14 3VY H1 H1 H 0 1 N N N 33.507 -1.746 16.442 0.631 2.651 0.493 H1 3VY 15 3VY H2 H2 H 0 1 N N N 36.999 1.690 17.446 -3.672 0.230 -0.602 H2 3VY 16 3VY H3 H3 H 0 1 N N N 36.588 1.055 21.671 -1.816 -3.545 0.109 H3 3VY 17 3VY H4 H4 H 0 1 N N N 36.180 0.971 15.615 -2.046 2.988 -1.348 H4 3VY 18 3VY H5 H5 H 0 1 N N N 35.786 -0.652 14.953 -3.134 2.508 -0.023 H5 3VY 19 3VY H6 H6 H 0 1 N N N 34.520 0.620 15.025 -1.789 3.631 0.291 H6 3VY 20 3VY H7 H7 H 0 1 N N N 32.335 -2.735 18.634 2.432 1.030 1.544 H7 3VY 21 3VY H8 H8 H 0 1 N N N 33.705 -3.146 19.720 1.998 -0.692 1.674 H8 3VY 22 3VY H9 H9 H 0 1 N N N 37.638 2.243 19.773 -3.789 -2.220 -0.517 H9 3VY 23 3VY H10 H10 H 0 1 N N N 32.036 -1.584 22.262 4.625 -0.626 -0.885 H10 3VY 24 3VY H11 H11 H 0 1 N N N 34.833 -0.655 21.244 0.293 -2.441 0.661 H11 3VY 25 # 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 3VY C10 N7 SING N N 1 3VY N7 C8 SING Y N 2 3VY N7 C5 SING Y N 3 3VY C8 C9 DOUB Y N 4 3VY C5 C4 DOUB Y N 5 3VY C5 C6 SING Y N 6 3VY C4 C3 SING Y N 7 3VY C9 C6 SING Y N 8 3VY C9 C11 SING N N 9 3VY C6 C1 DOUB Y N 10 3VY C11 C12 SING N N 11 3VY C3 C2 DOUB Y N 12 3VY O13 C12 DOUB N N 13 3VY C1 C2 SING Y N 14 3VY C12 O14 SING N N 15 3VY C8 H1 SING N N 16 3VY C4 H2 SING N N 17 3VY C2 H3 SING N N 18 3VY C10 H4 SING N N 19 3VY C10 H5 SING N N 20 3VY C10 H6 SING N N 21 3VY C11 H7 SING N N 22 3VY C11 H8 SING N N 23 3VY C3 H9 SING N N 24 3VY O14 H10 SING N N 25 3VY C1 H11 SING N N 26 # 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 3VY SMILES ACDLabs 12.01 "O=C(O)Cc2c1ccccc1n(c2)C" 3VY InChI InChI 1.03 "InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)" 3VY InChIKey InChI 1.03 NAIPEFIYIQFVFC-UHFFFAOYSA-N 3VY SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CC(O)=O)c2ccccc12" 3VY SMILES CACTVS 3.385 "Cn1cc(CC(O)=O)c2ccccc12" 3VY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)CC(=O)O" 3VY SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)CC(=O)O" # 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 3VY "SYSTEMATIC NAME" ACDLabs 12.01 "(1-methyl-1H-indol-3-yl)acetic acid" 3VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1-methylindol-3-yl)ethanoic 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 3VY "Create component" 2014-11-21 RCSB 3VY "Initial release" 2015-12-23 RCSB #