data_36Z # _chem_comp.id 36Z _chem_comp.name "methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2014-12-19 _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 246.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36Z _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 4TTE _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 36Z CAF C1 C 0 1 N N N -12.101 23.589 12.397 -2.039 -1.825 -1.982 CAF 36Z 1 36Z CAE C2 C 0 1 Y N N -13.425 24.013 11.758 -2.650 -1.114 -0.802 CAE 36Z 2 36Z OAA O1 O 0 1 Y N N -14.422 24.670 12.403 -3.891 -1.271 -0.324 OAA 36Z 3 36Z NAB N1 N 0 1 Y N N -15.459 24.852 11.402 -4.097 -0.564 0.635 NAB 36Z 4 36Z CAC C3 C 0 1 Y N N -14.990 24.299 10.285 -3.057 0.155 0.940 CAC 36Z 5 36Z CAG C4 C 0 1 N N N -15.739 24.247 8.952 -2.943 1.145 2.070 CAG 36Z 6 36Z CAD C5 C 0 1 Y N N -13.777 23.798 10.496 -2.046 -0.186 -0.002 CAD 36Z 7 36Z CAH C6 C 0 1 Y N N -13.032 23.178 9.585 -0.665 0.349 -0.099 CAH 36Z 8 36Z CAM C7 C 0 1 Y N N -13.600 22.210 8.764 0.423 -0.491 0.118 CAM 36Z 9 36Z CAI C8 C 0 1 Y N N -11.686 23.498 9.453 -0.457 1.690 -0.412 CAI 36Z 10 36Z CAJ C9 C 0 1 Y N N -10.907 22.850 8.501 0.833 2.193 -0.503 CAJ 36Z 11 36Z NAR N2 N 0 1 N N N -9.619 23.156 8.376 1.037 3.539 -0.818 NAR 36Z 12 36Z CAK C10 C 0 1 Y N N -11.475 21.883 7.681 1.921 1.361 -0.282 CAK 36Z 13 36Z CAL C11 C 0 1 Y N N -12.821 21.563 7.812 1.720 0.015 0.026 CAL 36Z 14 36Z CAN C12 C 0 1 N N N -13.388 20.595 6.991 2.878 -0.872 0.263 CAN 36Z 15 36Z OAO O2 O 0 1 N N N -12.694 19.733 6.454 2.701 -2.043 0.531 OAO 36Z 16 36Z OAP O3 O 0 1 N N N -14.737 20.686 6.841 4.129 -0.381 0.181 OAP 36Z 17 36Z CAQ C13 C 0 1 N N N -15.323 19.390 6.987 5.219 -1.310 0.425 CAQ 36Z 18 36Z H1 H1 H 0 1 N N N -12.087 23.899 13.452 -2.770 -2.510 -2.412 H1 36Z 19 36Z H2 H2 H 0 1 N N N -11.997 22.496 12.335 -1.742 -1.093 -2.733 H2 36Z 20 36Z H3 H3 H 0 1 N N N -11.267 24.067 11.863 -1.164 -2.386 -1.656 H3 36Z 21 36Z H4 H4 H 0 1 N N N -16.719 24.735 9.062 -3.243 2.132 1.720 H4 36Z 22 36Z H5 H5 H 0 1 N N N -15.153 24.770 8.182 -3.592 0.837 2.890 H5 36Z 23 36Z H6 H6 H 0 1 N N N -15.883 23.198 8.653 -1.910 1.181 2.418 H6 36Z 24 36Z H7 H7 H 0 1 N N N -14.646 21.961 8.866 0.263 -1.532 0.357 H7 36Z 25 36Z H8 H8 H 0 1 N N N -11.245 24.250 10.090 -1.302 2.341 -0.585 H8 36Z 26 36Z H9 H9 H 0 1 N N N -9.379 23.865 9.039 0.277 4.121 -0.973 H9 36Z 27 36Z H10 H10 H 0 1 N N N -9.065 22.341 8.545 1.939 3.891 -0.882 H10 36Z 28 36Z H11 H11 H 0 1 N N N -10.870 21.380 6.941 2.925 1.754 -0.354 H11 36Z 29 36Z H12 H12 H 0 1 N N N -16.414 19.464 6.866 5.174 -2.121 -0.301 H12 36Z 30 36Z H13 H13 H 0 1 N N N -14.914 18.714 6.221 6.170 -0.787 0.328 H13 36Z 31 36Z H14 H14 H 0 1 N N N -15.092 18.994 7.987 5.129 -1.718 1.432 H14 36Z 32 # 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 36Z OAO CAN DOUB N N 1 36Z OAP CAQ SING N N 2 36Z OAP CAN SING N N 3 36Z CAN CAL SING N N 4 36Z CAK CAL DOUB Y N 5 36Z CAK CAJ SING Y N 6 36Z CAL CAM SING Y N 7 36Z NAR CAJ SING N N 8 36Z CAJ CAI DOUB Y N 9 36Z CAM CAH DOUB Y N 10 36Z CAG CAC SING N N 11 36Z CAI CAH SING Y N 12 36Z CAH CAD SING N N 13 36Z CAC CAD SING Y N 14 36Z CAC NAB DOUB Y N 15 36Z CAD CAE DOUB Y N 16 36Z NAB OAA SING Y N 17 36Z CAE CAF SING N N 18 36Z CAE OAA SING Y N 19 36Z CAF H1 SING N N 20 36Z CAF H2 SING N N 21 36Z CAF H3 SING N N 22 36Z CAG H4 SING N N 23 36Z CAG H5 SING N N 24 36Z CAG H6 SING N N 25 36Z CAM H7 SING N N 26 36Z CAI H8 SING N N 27 36Z NAR H9 SING N N 28 36Z NAR H10 SING N N 29 36Z CAK H11 SING N N 30 36Z CAQ H12 SING N N 31 36Z CAQ H13 SING N N 32 36Z CAQ H14 SING N N 33 # 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 36Z SMILES ACDLabs 12.01 "O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C" 36Z InChI InChI 1.03 "InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3" 36Z InChIKey InChI 1.03 CEGDWRFGPGOTIM-UHFFFAOYSA-N 36Z SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cc(N)cc(c1)c2c(C)onc2C" 36Z SMILES CACTVS 3.385 "COC(=O)c1cc(N)cc(c1)c2c(C)onc2C" 36Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC" 36Z SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC" # 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 36Z "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate" 36Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 3-azanyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36Z "Create component" 2014-06-27 RCSB 36Z "Modify descriptor" 2014-09-05 RCSB 36Z "Initial release" 2014-12-24 RCSB #