data_SU1 # _chem_comp.id SU1 _chem_comp.name "3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SU5402 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 296.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SU1 _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 1FGI _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 SU1 N1 N1 N 0 1 N N N 5.732 2.150 20.440 1.322 0.471 -3.508 N1 SU1 1 SU1 C2 C2 C 0 1 N N N 6.513 2.473 21.517 1.505 0.339 -2.183 C2 SU1 2 SU1 O2 O2 O 0 1 N N N 6.448 1.820 22.556 2.554 0.502 -1.585 O2 SU1 3 SU1 C3 C3 C 0 1 N N N 7.309 3.536 21.227 0.219 -0.035 -1.582 C3 SU1 4 SU1 C4 C4 C 0 1 Y N N 7.441 4.933 19.022 -2.085 -0.404 -2.807 C4 SU1 5 SU1 C5 C5 C 0 1 Y N N 6.897 5.014 17.734 -2.707 -0.386 -4.038 C5 SU1 6 SU1 C6 C6 C 0 1 Y N N 5.911 4.099 17.301 -1.985 -0.070 -5.177 C6 SU1 7 SU1 C7 C7 C 0 1 Y N N 5.448 3.103 18.122 -0.640 0.228 -5.097 C7 SU1 8 SU1 C8 C8 C 0 1 Y N N 5.994 3.025 19.418 0.004 0.215 -3.865 C8 SU1 9 SU1 C9 C9 C 0 1 Y N N 6.985 3.922 19.882 -0.728 -0.111 -2.716 C9 SU1 10 SU1 C10 C10 C 0 1 N N N 8.361 4.193 22.103 -0.047 -0.272 -0.247 C10 SU1 11 SU1 "N1'" "N1'" N 0 1 Y N N 8.447 2.674 24.108 2.288 -0.770 0.452 "N1'" SU1 12 SU1 "C2'" "C2'" C 0 1 Y N N 8.924 3.703 23.405 1.009 -0.312 0.686 "C2'" SU1 13 SU1 "C3'" "C3'" C 0 1 Y N N 9.988 4.257 24.049 0.950 0.096 2.010 "C3'" SU1 14 SU1 "C4'" "C4'" C 0 1 Y N N 10.199 3.500 25.175 2.215 -0.115 2.560 "C4'" SU1 15 SU1 "C5'" "C5'" C 0 1 Y N N 9.211 2.546 25.187 3.008 -0.645 1.595 "C5'" SU1 16 SU1 C11 C11 C 0 1 N N N 11.289 3.721 26.233 2.627 0.185 3.978 C11 SU1 17 SU1 C12 C12 C 0 1 N N N 10.812 5.424 23.535 -0.249 0.670 2.718 C12 SU1 18 SU1 C13 C13 C 0 1 N N N 11.712 4.987 22.430 -1.059 -0.463 3.349 C13 SU1 19 SU1 C14 C14 C 0 1 N N N 12.473 6.113 21.716 -2.260 0.110 4.057 C14 SU1 20 SU1 O3 O3 O 0 1 N N N 11.937 7.249 21.571 -2.448 1.304 4.057 O3 SU1 21 SU1 O4 O4 O 0 1 N N N 13.610 5.815 21.260 -3.120 -0.704 4.688 O4 SU1 22 SU1 HN1 HN1 H 0 1 N N N 5.062 1.381 20.404 2.021 0.715 -4.135 HN1 SU1 23 SU1 H4 H4 H 0 1 N N N 8.211 5.649 19.351 -2.647 -0.650 -1.918 H4 SU1 24 SU1 H5 H5 H 0 1 N N N 7.249 5.807 17.053 -3.759 -0.619 -4.114 H5 SU1 25 SU1 H6 H6 H 0 1 N N N 5.487 4.164 16.284 -2.479 -0.058 -6.138 H6 SU1 26 SU1 H7 H7 H 0 1 N N N 4.677 2.402 17.759 -0.088 0.473 -5.992 H7 SU1 27 SU1 H101 1H10 H 0 0 N N N 8.770 5.153 21.746 -1.064 -0.427 0.081 H101 SU1 28 SU1 "HN1'" "'HN1" H 0 0 N N N 7.645 2.092 23.865 2.618 -1.122 -0.388 "HN1'" SU1 29 SU1 "H5'1" "1H5'" H 0 0 N N N 9.051 1.777 25.962 4.044 -0.923 1.717 "H5'1" SU1 30 SU1 H111 1H11 H 0 0 N N N 11.460 3.106 27.147 3.012 1.202 4.037 H111 SU1 31 SU1 H112 2H11 H 0 0 N N N 12.258 3.737 25.682 1.763 0.085 4.636 H112 SU1 32 SU1 H113 3H11 H 0 0 N N N 11.175 4.773 26.582 3.402 -0.515 4.288 H113 SU1 33 SU1 H121 1H12 H 0 0 N N N 10.168 6.281 23.229 0.082 1.357 3.496 H121 SU1 34 SU1 H122 2H12 H 0 0 N N N 11.377 5.923 24.355 -0.872 1.206 2.001 H122 SU1 35 SU1 H131 1H13 H 0 0 N N N 12.428 4.217 22.802 -1.391 -1.150 2.570 H131 SU1 36 SU1 H132 2H13 H 0 0 N N N 11.140 4.381 21.688 -0.437 -0.999 4.065 H132 SU1 37 SU1 HO4 HO4 H 0 1 N N N 14.080 6.511 20.818 -3.890 -0.335 5.142 HO4 SU1 38 # # 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 SU1 N1 C2 SING N N 1 SU1 N1 C8 SING N N 2 SU1 N1 HN1 SING N N 3 SU1 C2 O2 DOUB N N 4 SU1 C2 C3 SING N N 5 SU1 C3 C9 SING N N 6 SU1 C3 C10 DOUB N Z 7 SU1 C4 C5 SING Y N 8 SU1 C4 C9 DOUB Y N 9 SU1 C4 H4 SING N N 10 SU1 C5 C6 DOUB Y N 11 SU1 C5 H5 SING N N 12 SU1 C6 C7 SING Y N 13 SU1 C6 H6 SING N N 14 SU1 C7 C8 DOUB Y N 15 SU1 C7 H7 SING N N 16 SU1 C8 C9 SING Y N 17 SU1 C10 "C2'" SING N N 18 SU1 C10 H101 SING N N 19 SU1 "N1'" "C2'" SING Y N 20 SU1 "N1'" "C5'" SING Y N 21 SU1 "N1'" "HN1'" SING N N 22 SU1 "C2'" "C3'" DOUB Y N 23 SU1 "C3'" "C4'" SING Y N 24 SU1 "C3'" C12 SING N N 25 SU1 "C4'" "C5'" DOUB Y N 26 SU1 "C4'" C11 SING N N 27 SU1 "C5'" "H5'1" SING N N 28 SU1 C11 H111 SING N N 29 SU1 C11 H112 SING N N 30 SU1 C11 H113 SING N N 31 SU1 C12 C13 SING N N 32 SU1 C12 H121 SING N N 33 SU1 C12 H122 SING N N 34 SU1 C13 C14 SING N N 35 SU1 C13 H131 SING N N 36 SU1 C13 H132 SING N N 37 SU1 C14 O3 DOUB N N 38 SU1 C14 O4 SING N N 39 SU1 O4 HO4 SING N N 40 # # 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 SU1 SMILES ACDLabs 10.04 "O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C" SU1 SMILES_CANONICAL CACTVS 3.341 "Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O" SU1 SMILES CACTVS 3.341 "Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)=O" SU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=O" SU1 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O" SU1 InChI InChI 1.03 "InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-" SU1 InChIKey InChI 1.03 JNDVEAXZWJIOKB-JYRVWZFOSA-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 SU1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{4-methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid" SU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-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 SU1 "Create component" 1999-07-08 RCSB SU1 "Modify descriptor" 2011-06-04 RCSB SU1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SU1 _pdbx_chem_comp_synonyms.name SU5402 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##