data_NMI # _chem_comp.id NMI _chem_comp.name "3-(1-methyl-1H-indol-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-07 _chem_comp.pdbx_modified_date 2023-11-03 _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 203.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMI _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 4P9Z _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NMI CAA C1 C 0 1 N N N N N N 1.832 -6.792 -1.209 2.861 2.648 0.325 CAA NMI 1 NMI NAN N1 N 0 1 Y N N N N N 2.836 -6.592 -2.316 1.893 1.581 0.058 NAN NMI 2 NMI CAH C2 C 0 1 Y N N N N N 4.085 -6.122 -2.173 0.572 1.774 -0.242 CAH NMI 3 NMI CAM C3 C 0 1 Y N N N N N 2.558 -6.865 -3.610 2.178 0.234 0.067 CAM NMI 4 NMI CAG C4 C 0 1 Y N N N N N 1.413 -7.355 -4.264 3.336 -0.498 0.306 CAG NMI 5 NMI CAE C5 C 0 1 Y N N N N N 1.440 -7.531 -5.655 3.303 -1.874 0.238 CAE NMI 6 NMI CAD C6 C 0 1 Y N N N N N 2.608 -7.230 -6.369 2.123 -2.539 -0.067 CAD NMI 7 NMI CAF C7 C 0 1 Y N N N N N 3.743 -6.721 -5.734 0.973 -1.840 -0.304 CAF NMI 8 NMI CAL C8 C 0 1 Y N N N N N 3.710 -6.560 -4.343 0.985 -0.445 -0.241 CAL NMI 9 NMI CAK C9 C 0 1 Y N N N N N 4.645 -6.096 -3.406 -0.034 0.591 -0.429 CAK NMI 10 NMI CAJ C10 C 0 1 N N N N N N 6.052 -5.663 -3.769 -1.485 0.370 -0.769 CAJ NMI 11 NMI CAI C11 C 0 1 N N N N N N 6.911 -6.926 -3.975 -2.276 0.111 0.515 CAI NMI 12 NMI CAC C12 C 0 1 N N N Y N Y 6.781 -7.876 -2.756 -3.728 -0.110 0.174 CAC NMI 13 NMI OAB O1 O 0 1 N N N Y N Y 6.422 -9.055 -2.772 -4.092 -0.065 -0.977 OAB NMI 14 NMI O1 O2 O 0 1 N Y N Y N Y 7.770 -7.164 -1.739 -4.616 -0.356 1.150 O1 NMI 15 NMI H1 H1 H 0 1 N N N N N N 2.283 -6.504 -0.248 2.868 2.874 1.391 H1 NMI 16 NMI H2 H2 H 0 1 N N N N N N 0.946 -6.168 -1.400 3.854 2.323 0.015 H2 NMI 17 NMI H3 H3 H 0 1 N N N N N N 1.534 -7.850 -1.171 2.580 3.540 -0.234 H3 NMI 18 NMI H4 H4 H 0 1 N N N N N N 4.555 -5.821 -1.248 0.088 2.737 -0.317 H4 NMI 19 NMI H5 H5 H 0 1 N N N N N N 0.523 -7.593 -3.701 4.260 0.010 0.542 H5 NMI 20 NMI H6 H6 H 0 1 N N N N N N 0.566 -7.896 -6.173 4.203 -2.441 0.424 H6 NMI 21 NMI H7 H7 H 0 1 N N N N N N 2.631 -7.396 -7.436 2.114 -3.618 -0.115 H7 NMI 22 NMI H8 H8 H 0 1 N N N N N N 4.624 -6.458 -6.301 0.059 -2.364 -0.540 H8 NMI 23 NMI H9 H9 H 0 1 N N N N N N 6.475 -5.054 -2.956 -1.880 1.255 -1.267 H9 NMI 24 NMI H10 H10 H 0 1 N N N N N N 6.031 -5.072 -4.697 -1.576 -0.491 -1.432 H10 NMI 25 NMI H11 H11 H 0 1 N N N N N N 6.572 -7.451 -4.881 -1.881 -0.774 1.013 H11 NMI 26 NMI H12 H12 H 0 1 N N N N N N 7.964 -6.632 -4.094 -2.185 0.972 1.177 H12 NMI 27 NMI H13 H13 H 0 1 N Y N Y N Y 8.075 -7.796 -1.099 -5.535 -0.491 0.882 H13 NMI 28 # 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 NMI CAD CAF DOUB Y N 1 NMI CAD CAE SING Y N 2 NMI CAF CAL SING Y N 3 NMI CAE CAG DOUB Y N 4 NMI CAL CAM DOUB Y N 5 NMI CAL CAK SING Y N 6 NMI CAG CAM SING Y N 7 NMI CAI CAJ SING N N 8 NMI CAI CAC SING N N 9 NMI CAJ CAK SING N N 10 NMI CAM NAN SING Y N 11 NMI CAK CAH DOUB Y N 12 NMI OAB CAC DOUB N N 13 NMI NAN CAH SING Y N 14 NMI NAN CAA SING N N 15 NMI CAC O1 SING N N 16 NMI CAA H1 SING N N 17 NMI CAA H2 SING N N 18 NMI CAA H3 SING N N 19 NMI CAH H4 SING N N 20 NMI CAG H5 SING N N 21 NMI CAE H6 SING N N 22 NMI CAD H7 SING N N 23 NMI CAF H8 SING N N 24 NMI CAJ H9 SING N N 25 NMI CAJ H10 SING N N 26 NMI CAI H11 SING N N 27 NMI CAI H12 SING N N 28 NMI O1 H13 SING N N 29 # 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 NMI SMILES ACDLabs 12.01 "O=C(O)CCc2c1ccccc1n(c2)C" NMI InChI InChI 1.03 "InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)" NMI InChIKey InChI 1.03 VVKVBQDZJLGAFG-UHFFFAOYSA-N NMI SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CCC(O)=O)c2ccccc12" NMI SMILES CACTVS 3.385 "Cn1cc(CCC(O)=O)c2ccccc12" NMI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)CCC(=O)O" NMI SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)CCC(=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 NMI "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-methyl-1H-indol-3-yl)propanoic acid" NMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(1-methylindol-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 NMI "Create component" 2014-04-07 RCSB NMI "Initial release" 2014-06-18 RCSB NMI "Modify descriptor" 2014-09-05 RCSB NMI "Modify backbone" 2023-11-03 PDBE #