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 
# 
