data_3IB # _chem_comp.id 3IB _chem_comp.name "3-INDOLEBUTYRIC 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 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 203.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3IB _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 2AY6 _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 3IB N1 N1 N 0 1 Y N N 100.404 42.331 10.814 1.900 0.477 -2.373 N1 3IB 1 3IB C2 C2 C 0 1 Y N N 100.953 43.476 10.290 2.077 -0.032 -1.116 C2 3IB 2 3IB C3 C3 C 0 1 Y N N 100.587 44.562 11.039 0.917 -0.522 -0.652 C3 3IB 3 3IB C4 C4 C 0 1 Y N N 99.094 44.658 13.167 -1.447 -0.595 -1.809 C4 3IB 4 3IB C5 C5 C 0 1 Y N N 98.369 43.855 14.022 -2.120 -0.259 -2.950 C5 3IB 5 3IB C6 C6 C 0 1 Y N N 98.295 42.464 13.831 -1.460 0.365 -4.000 C6 3IB 6 3IB C7 C7 C 0 1 Y N N 98.937 41.850 12.787 -0.117 0.657 -3.911 C7 3IB 7 3IB C8 C8 C 0 1 Y N N 99.670 42.660 11.923 0.587 0.324 -2.759 C8 3IB 8 3IB C9 C9 C 0 1 Y N N 99.762 44.059 12.092 -0.084 -0.314 -1.700 C9 3IB 9 3IB C10 C10 C 0 1 N N N 100.980 45.994 10.812 0.689 -1.170 0.689 C10 3IB 10 3IB C11 C11 C 0 1 N N N 102.489 46.226 10.796 0.295 -0.101 1.710 C11 3IB 11 3IB C12 C12 C 0 1 N N N 103.129 46.035 12.173 0.064 -0.758 3.073 C12 3IB 12 3IB C13 C13 C 0 1 N N N 102.780 47.143 13.155 -0.324 0.293 4.079 C13 3IB 13 3IB O1 O1 O 0 1 N N N 103.007 46.967 14.371 -0.577 -0.054 5.350 O1 3IB 14 3IB O2 O2 O 0 1 N N N 102.267 48.195 12.722 -0.407 1.450 3.741 O2 3IB 15 3IB HN1 HN1 H 0 1 N N N 100.522 41.389 10.440 2.595 0.885 -2.912 HN1 3IB 16 3IB H2 H2 H 0 1 N N N 101.596 43.517 9.395 3.013 -0.039 -0.576 H2 3IB 17 3IB H4 H4 H 0 1 N N N 99.138 45.746 13.337 -1.967 -1.080 -0.997 H4 3IB 18 3IB H5 H5 H 0 1 N N N 97.843 44.330 14.867 -3.174 -0.481 -3.036 H5 3IB 19 3IB H6 H6 H 0 1 N N N 97.713 41.832 14.523 -2.006 0.625 -4.895 H6 3IB 20 3IB H7 H7 H 0 1 N N N 98.867 40.757 12.649 0.387 1.144 -4.732 H7 3IB 21 3IB H101 1H10 H 0 0 N N N 100.513 46.385 9.878 1.605 -1.663 1.014 H101 3IB 22 3IB H102 2H10 H 0 0 N N N 100.488 46.658 11.560 -0.110 -1.906 0.606 H102 3IB 23 3IB H111 1H11 H 0 0 N N N 102.984 45.583 10.031 -0.620 0.391 1.385 H111 3IB 24 3IB H112 2H11 H 0 0 N N N 102.735 47.228 10.375 1.094 0.634 1.793 H112 3IB 25 3IB H121 1H12 H 0 0 N N N 102.871 45.035 12.594 0.980 -1.252 3.398 H121 3IB 26 3IB H122 2H12 H 0 0 N N N 104.234 45.917 12.083 -0.735 -1.495 2.990 H122 3IB 27 3IB HO1 HO1 H 0 1 N N N 102.789 47.659 14.984 -0.826 0.620 5.996 HO1 3IB 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 3IB N1 C2 SING Y N 1 3IB N1 C8 SING Y N 2 3IB N1 HN1 SING N N 3 3IB C2 C3 DOUB Y N 4 3IB C2 H2 SING N N 5 3IB C3 C9 SING Y N 6 3IB C3 C10 SING N N 7 3IB C4 C5 DOUB Y N 8 3IB C4 C9 SING Y N 9 3IB C4 H4 SING N N 10 3IB C5 C6 SING Y N 11 3IB C5 H5 SING N N 12 3IB C6 C7 DOUB Y N 13 3IB C6 H6 SING N N 14 3IB C7 C8 SING Y N 15 3IB C7 H7 SING N N 16 3IB C8 C9 DOUB Y N 17 3IB C10 C11 SING N N 18 3IB C10 H101 SING N N 19 3IB C10 H102 SING N N 20 3IB C11 C12 SING N N 21 3IB C11 H111 SING N N 22 3IB C11 H112 SING N N 23 3IB C12 C13 SING N N 24 3IB C12 H121 SING N N 25 3IB C12 H122 SING N N 26 3IB C13 O1 SING N N 27 3IB C13 O2 DOUB N N 28 3IB O1 HO1 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 3IB SMILES ACDLabs 10.04 "O=C(O)CCCc2c1ccccc1nc2" 3IB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCc1c[nH]c2ccccc12" 3IB SMILES CACTVS 3.341 "OC(=O)CCCc1c[nH]c2ccccc12" 3IB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CCCC(=O)O" 3IB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CCCC(=O)O" 3IB InChI InChI 1.03 "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)" 3IB InChIKey InChI 1.03 JTEDVYBZBROSJT-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 3IB "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1H-indol-3-yl)butanoic acid" 3IB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(1H-indol-3-yl)butanoic 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 3IB "Create component" 1999-07-08 RCSB 3IB "Modify descriptor" 2011-06-04 RCSB #