data_1XA # _chem_comp.id 1XA _chem_comp.name 3-methyl-4-phenyl-1,2-oxazol-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-24 _chem_comp.pdbx_modified_date 2013-08-02 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XA _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 4LR6 _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 1XA CAI CAI C 0 1 Y N N -9.498 -6.592 2.094 -1.468 -0.691 0.987 CAI 1XA 1 1XA CAJ CAJ C 0 1 Y N N -8.270 -6.989 2.619 -2.848 -0.681 0.981 CAJ 1XA 2 1XA CAK CAK C 0 1 Y N N -7.180 -7.187 1.777 -3.534 0.012 -0.000 CAK 1XA 3 1XA CAL CAL C 0 1 Y N N -7.324 -6.984 0.407 -2.841 0.698 -0.982 CAL 1XA 4 1XA CAM CAM C 0 1 Y N N -8.553 -6.590 -0.119 -1.461 0.696 -0.987 CAM 1XA 5 1XA CAH CAH C 0 1 Y N N -9.652 -6.395 0.718 -0.765 0.003 0.003 CAH 1XA 6 1XA CAD CAD C 0 1 Y N N -10.886 -5.983 0.207 0.717 -0.004 0.004 CAD 1XA 7 1XA CAE CAE C 0 1 Y N N -11.096 -5.060 -0.816 1.592 -1.104 -0.193 CAE 1XA 8 1XA CAG CAG C 0 1 N N N -10.031 -4.326 -1.632 1.196 -2.536 -0.444 CAG 1XA 9 1XA NAA NAA N 0 1 Y N N -12.402 -4.900 -1.005 2.802 -0.632 -0.113 NAA 1XA 10 1XA OAB OAB O 0 1 Y N N -13.089 -5.725 -0.082 2.821 0.557 0.097 OAB 1XA 11 1XA CAC CAC C 0 1 Y N N -12.144 -6.374 0.651 1.583 1.067 0.190 CAC 1XA 12 1XA NAF NAF N 0 1 N N N -12.422 -7.240 1.623 1.241 2.383 0.418 NAF 1XA 13 1XA H1 H1 H 0 1 N N N -10.338 -6.435 2.755 -0.934 -1.232 1.754 H1 1XA 14 1XA H2 H2 H 0 1 N N N -8.164 -7.144 3.683 -3.394 -1.215 1.745 H2 1XA 15 1XA H3 H3 H 0 1 N N N -6.228 -7.496 2.184 -4.614 0.017 -0.001 H3 1XA 16 1XA H4 H4 H 0 1 N N N -6.480 -7.132 -0.250 -3.382 1.237 -1.746 H4 1XA 17 1XA H5 H5 H 0 1 N N N -8.655 -6.434 -1.183 -0.922 1.232 -1.753 H5 1XA 18 1XA H6 H6 H 0 1 N N N -10.519 -3.672 -2.369 1.099 -2.703 -1.517 H6 1XA 19 1XA H7 H7 H 0 1 N N N -9.408 -3.718 -0.959 1.961 -3.201 -0.041 H7 1XA 20 1XA H8 H8 H 0 1 N N N -9.399 -5.060 -2.154 0.243 -2.741 0.043 H8 1XA 21 1XA H9 H9 H 0 1 N N N -13.414 -7.328 1.718 0.307 2.641 0.462 H9 1XA 22 1XA H10 H10 H 0 1 N N N -12.028 -8.131 1.398 1.934 3.051 0.534 H10 1XA 23 # 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 1XA CAG CAE SING N N 1 1XA NAA CAE DOUB Y N 2 1XA NAA OAB SING Y N 3 1XA CAE CAD SING Y N 4 1XA CAM CAL DOUB Y N 5 1XA CAM CAH SING Y N 6 1XA OAB CAC SING Y N 7 1XA CAD CAC DOUB Y N 8 1XA CAD CAH SING N N 9 1XA CAL CAK SING Y N 10 1XA CAC NAF SING N N 11 1XA CAH CAI DOUB Y N 12 1XA CAK CAJ DOUB Y N 13 1XA CAI CAJ SING Y N 14 1XA CAI H1 SING N N 15 1XA CAJ H2 SING N N 16 1XA CAK H3 SING N N 17 1XA CAL H4 SING N N 18 1XA CAM H5 SING N N 19 1XA CAG H6 SING N N 20 1XA CAG H7 SING N N 21 1XA CAG H8 SING N N 22 1XA NAF H9 SING N N 23 1XA NAF H10 SING N N 24 # 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 1XA SMILES ACDLabs 12.01 "n2oc(c(c1ccccc1)c2C)N" 1XA InChI InChI 1.03 "InChI=1S/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3" 1XA InChIKey InChI 1.03 ZCTBUBMRXYVEHX-UHFFFAOYSA-N 1XA SMILES_CANONICAL CACTVS 3.385 "Cc1noc(N)c1c2ccccc2" 1XA SMILES CACTVS 3.385 "Cc1noc(N)c1c2ccccc2" 1XA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)N)c2ccccc2" 1XA SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)N)c2ccccc2" # 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 1XA "SYSTEMATIC NAME" ACDLabs 12.01 3-methyl-4-phenyl-1,2-oxazol-5-amine 1XA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-4-phenyl-1,2-oxazol-5-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1XA "Create component" 2013-07-24 RCSB 1XA "Initial release" 2013-08-07 RCSB #