data_81B # _chem_comp.id 81B _chem_comp.name "(cyclopentylamino)(oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-23 _chem_comp.pdbx_modified_date 2019-01-25 _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 157.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81B _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 6C5N _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 81B C02 C1 C 0 1 N N N -1.961 3.560 -11.332 -2.515 -0.302 -0.149 C02 81B 1 81B C03 C2 C 0 1 N N N -0.988 2.408 -11.484 -1.202 0.320 0.200 C03 81B 2 81B C05 C3 C 0 1 N N N 0.808 3.243 -9.827 1.217 0.201 0.469 C05 81B 3 81B C06 C4 C 0 1 N N N 2.264 3.918 -10.278 1.830 0.875 -0.775 C06 81B 4 81B C07 C5 C 0 1 N N N 3.110 3.880 -9.189 3.350 0.608 -0.642 C07 81B 5 81B C08 C6 C 0 1 N N N 2.281 3.202 -8.008 3.395 -0.832 -0.072 C08 81B 6 81B C09 C7 C 0 1 N N N 1.087 2.462 -8.741 2.212 -0.885 0.916 C09 81B 7 81B N04 N1 N 0 1 N N N 0.290 2.315 -10.815 -0.071 -0.409 0.127 N04 81B 8 81B O01 O1 O 0 1 N N N -3.154 3.266 -11.610 -2.564 -1.464 -0.492 O01 81B 9 81B O10 O2 O 0 1 N N N -1.315 1.545 -12.232 -1.154 1.482 0.548 O10 81B 10 81B O11 O3 O 0 1 N N N -1.596 4.731 -11.014 -3.645 0.426 -0.076 O11 81B 11 81B H1 H1 H 0 1 N N N 0.093 4.050 -9.610 1.083 0.934 1.264 H1 81B 12 81B H2 H2 H 0 1 N N N 2.700 3.344 -11.109 1.441 0.421 -1.686 H2 81B 13 81B H3 H3 H 0 1 N N N 2.110 4.960 -10.594 1.629 1.947 -0.766 H3 81B 14 81B H4 H4 H 0 1 N N N 4.004 3.282 -9.421 3.837 0.653 -1.616 H4 81B 15 81B H5 H5 H 0 1 N N N 3.414 4.899 -8.906 3.807 1.313 0.053 H5 81B 16 81B H6 H6 H 0 1 N N N 2.905 2.483 -7.457 3.259 -1.562 -0.870 H6 81B 17 81B H7 H7 H 0 1 N N N 1.899 3.964 -7.313 4.337 -1.007 0.447 H7 81B 18 81B H8 H8 H 0 1 N N N 0.211 2.390 -8.080 2.561 -0.678 1.928 H8 81B 19 81B H9 H9 H 0 1 N N N 1.392 1.453 -9.057 1.737 -1.865 0.878 H9 81B 20 81B H10 H10 H 0 1 N N N 0.872 1.538 -11.056 -0.109 -1.337 -0.151 H10 81B 21 81B H11 H11 H 0 1 N N N -2.348 5.311 -11.024 -4.470 -0.019 -0.312 H11 81B 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 81B O10 C03 DOUB N N 1 81B O01 C02 DOUB N N 2 81B C03 C02 SING N N 3 81B C03 N04 SING N N 4 81B C02 O11 SING N N 5 81B N04 C05 SING N N 6 81B C06 C05 SING N N 7 81B C06 C07 SING N N 8 81B C05 C09 SING N N 9 81B C07 C08 SING N N 10 81B C09 C08 SING N N 11 81B C05 H1 SING N N 12 81B C06 H2 SING N N 13 81B C06 H3 SING N N 14 81B C07 H4 SING N N 15 81B C07 H5 SING N N 16 81B C08 H6 SING N N 17 81B C08 H7 SING N N 18 81B C09 H8 SING N N 19 81B C09 H9 SING N N 20 81B N04 H10 SING N N 21 81B O11 H11 SING N N 22 # 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 81B SMILES ACDLabs 12.01 "C(O)(C(NC1CCCC1)=O)=O" 81B InChI InChI 1.03 "InChI=1S/C7H11NO3/c9-6(7(10)11)8-5-3-1-2-4-5/h5H,1-4H2,(H,8,9)(H,10,11)" 81B InChIKey InChI 1.03 XYYFQOQNHIZVBG-UHFFFAOYSA-N 81B SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(=O)NC1CCCC1" 81B SMILES CACTVS 3.385 "OC(=O)C(=O)NC1CCCC1" 81B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)NC(=O)C(=O)O" 81B SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)NC(=O)C(=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 81B "SYSTEMATIC NAME" ACDLabs 12.01 "(cyclopentylamino)(oxo)acetic acid" 81B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(cyclopentylamino)-2-oxidanylidene-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 81B "Create component" 2018-02-23 RCSB 81B "Initial release" 2019-01-30 RCSB #