data_NVU # _chem_comp.id NVU _chem_comp.name "2-(1,2-benzoxazol-3-yl)ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 177.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVU _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 3ZL6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NVU CA CA C 0 1 N N N -5.431 17.629 -5.560 -1.849 0.087 -1.010 CA NVU 1 NVU C C C 0 1 N N N -6.585 17.206 -4.594 -2.679 -0.310 0.184 C NVU 2 NVU O O O 0 1 N N N -7.197 16.151 -4.891 -2.241 -0.163 1.301 O NVU 3 NVU OXT OXT O 0 1 N N N -6.846 17.887 -3.550 -3.905 -0.828 0.007 OXT NVU 4 NVU CB CB C 0 1 Y N N -5.178 19.157 -5.393 -0.526 0.636 -0.541 CB NVU 5 NVU CG CG C 0 1 Y N N -4.055 19.853 -5.651 0.700 -0.134 -0.311 CG NVU 6 NVU CD1 CD1 C 0 1 Y N N -2.858 19.513 -6.171 1.028 -1.486 -0.431 CD1 NVU 7 NVU CE1 CE1 C 0 1 Y N N -1.896 20.510 -6.324 2.293 -1.907 -0.134 CE1 NVU 8 NVU CZ CZ C 0 1 Y N N -2.158 21.820 -5.945 3.257 -1.001 0.287 CZ NVU 9 NVU CE2 CE2 C 0 1 Y N N -3.400 22.123 -5.408 2.953 0.338 0.413 CE2 NVU 10 NVU CD2 CD2 C 0 1 Y N N -4.305 21.142 -5.281 1.672 0.786 0.115 CD2 NVU 11 NVU OH OH O 0 1 Y N N -5.560 21.207 -4.779 1.085 2.000 0.139 OH NVU 12 NVU NAL NAL N 0 1 Y N N -6.076 19.979 -4.846 -0.261 1.877 -0.274 NAL NVU 13 NVU HA1C HA1C H 0 0 N N N -4.516 17.072 -5.310 -1.678 -0.786 -1.640 HA1C NVU 14 NVU HA2C HA2C H 0 0 N N N -5.720 17.413 -6.599 -2.377 0.850 -1.581 HA2C NVU 15 NVU HXT HXT H 0 1 N N N -7.550 17.470 -3.067 -4.399 -1.068 0.803 HXT NVU 16 NVU HD1 HD1 H 0 1 N N N -2.650 18.494 -6.462 0.284 -2.197 -0.758 HD1 NVU 17 NVU HE1 HE1 H 0 1 N N N -0.933 20.260 -6.743 2.546 -2.953 -0.228 HE1 NVU 18 NVU HZ HZ H 0 1 N N N -1.409 22.588 -6.066 4.253 -1.348 0.519 HZ NVU 19 NVU HE2 HE2 H 0 1 N N N -3.634 23.131 -5.098 3.709 1.036 0.742 HE2 NVU 20 # 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 NVU CA C SING N N 1 NVU CA CB SING N N 2 NVU C O DOUB N N 3 NVU C OXT SING N N 4 NVU CB CG SING Y N 5 NVU CB NAL DOUB Y N 6 NVU CG CD1 SING Y N 7 NVU CG CD2 DOUB Y N 8 NVU CD1 CE1 DOUB Y N 9 NVU CE1 CZ SING Y N 10 NVU CZ CE2 DOUB Y N 11 NVU CE2 CD2 SING Y N 12 NVU CD2 OH SING Y N 13 NVU OH NAL SING Y N 14 NVU CA HA1C SING N N 15 NVU CA HA2C SING N N 16 NVU OXT HXT SING N N 17 NVU CD1 HD1 SING N N 18 NVU CE1 HE1 SING N N 19 NVU CZ HZ SING N N 20 NVU CE2 HE2 SING N N 21 # 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 NVU SMILES ACDLabs 12.01 "O=C(O)Cc2noc1ccccc12" NVU InChI InChI 1.03 "InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)" NVU InChIKey InChI 1.03 BVSIAYQIMUUCRW-UHFFFAOYSA-N NVU SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1noc2ccccc12" NVU SMILES CACTVS 3.385 "OC(=O)Cc1noc2ccccc12" NVU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(no2)CC(=O)O" NVU SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(no2)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 NVU "SYSTEMATIC NAME" ACDLabs 12.01 "1,2-benzoxazol-3-ylacetic acid" NVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1,2-benzoxazol-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 NVU "Create component" 2013-01-28 EBI NVU "Initial release" 2014-01-22 RCSB NVU "Modify descriptor" 2014-09-05 RCSB #