data_9CE
# 
_chem_comp.id                                    9CE 
_chem_comp.name                                  "2-(2-aminophenyl)-3~{H}-quinazolin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-05 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        237.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CE 
_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        5NWC 
_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 
9CE NAR N1  N 0 1 N N N 7.428 37.947 12.841 -0.104 1.560  0.044  NAR 9CE 1  
9CE CAP C1  C 0 1 N N N 7.404 37.657 14.190 -1.447 1.722  0.054  CAP 9CE 2  
9CE OAQ O1  O 0 1 N N N 8.154 38.301 14.925 -1.949 2.830  0.097  OAQ 9CE 3  
9CE CAK C2  C 0 1 Y N N 6.533 36.655 14.642 -2.278 0.510  0.010  CAK 9CE 4  
9CE CAL C3  C 0 1 Y N N 6.450 36.296 15.993 -3.670 0.573  0.016  CAL 9CE 5  
9CE CAM C4  C 0 1 Y N N 5.581 35.280 16.393 -4.403 -0.593 -0.026 CAM 9CE 6  
9CE CAN C5  C 0 1 Y N N 4.815 34.611 15.435 -3.767 -1.826 -0.075 CAN 9CE 7  
9CE CAO C6  C 0 1 Y N N 4.898 34.962 14.095 -2.394 -1.912 -0.082 CAO 9CE 8  
9CE CAJ C7  C 0 1 Y N N 5.769 35.970 13.689 -1.627 -0.744 -0.040 CAJ 9CE 9  
9CE NAI N2  N 0 1 N N N 5.804 36.293 12.370 -0.280 -0.786 -0.044 NAI 9CE 10 
9CE CAH C8  C 0 1 N N N 6.623 37.257 11.907 0.442  0.306  -0.011 CAH 9CE 11 
9CE CAG C9  C 0 1 Y N N 6.618 37.616 10.529 1.912  0.179  -0.020 CAG 9CE 12 
9CE CAF C10 C 0 1 Y N N 7.081 38.893 10.141 2.715  1.318  -0.109 CAF 9CE 13 
9CE CAE C11 C 0 1 Y N N 7.048 39.330 8.814  4.088  1.192  -0.116 CAE 9CE 14 
9CE CAD C12 C 0 1 Y N N 6.519 38.517 7.831  4.676  -0.059 -0.035 CAD 9CE 15 
9CE CAC C13 C 0 1 Y N N 6.016 37.274 8.175  3.896  -1.194 0.054  CAC 9CE 16 
9CE CAB C14 C 0 1 Y N N 6.047 36.826 9.504  2.511  -1.087 0.068  CAB 9CE 17 
9CE NAA N3  N 0 1 N N N 5.572 35.605 9.781  1.722  -2.228 0.157  NAA 9CE 18 
9CE H1  H1  H 0 1 N N N 8.036 38.670 12.513 0.476  2.338  0.071  H1  9CE 19 
9CE H2  H2  H 0 1 N N N 7.059 36.805 16.725 -4.170 1.529  0.055  H2  9CE 20 
9CE H3  H3  H 0 1 N N N 5.501 35.013 17.436 -5.482 -0.547 -0.021 H3  9CE 21 
9CE H4  H4  H 0 1 N N N 4.153 33.814 15.740 -4.358 -2.730 -0.108 H4  9CE 22 
9CE H5  H5  H 0 1 N N N 4.286 34.452 13.366 -1.910 -2.877 -0.121 H5  9CE 23 
9CE H6  H6  H 0 1 N N N 7.475 39.556 10.897 2.262  2.296  -0.173 H6  9CE 24 
9CE H7  H7  H 0 1 N N N 7.437 40.304 8.557  4.707  2.074  -0.185 H7  9CE 25 
9CE H8  H8  H 0 1 N N N 6.498 38.848 6.803  5.753  -0.148 -0.046 H8  9CE 26 
9CE H9  H9  H 0 1 N N N 5.594 36.640 7.409  4.362  -2.166 0.116  H9  9CE 27 
9CE H10 H10 H 0 1 N N N 5.660 35.427 10.761 2.137  -3.095 0.288  H10 9CE 28 
9CE H11 H11 H 0 1 N N N 4.608 35.555 9.518  0.757  -2.158 0.089  H11 9CE 29 
# 
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 
9CE CAD CAC DOUB Y N 1  
9CE CAD CAE SING Y N 2  
9CE CAC CAB SING Y N 3  
9CE CAE CAF DOUB Y N 4  
9CE CAB NAA SING N N 5  
9CE CAB CAG DOUB Y N 6  
9CE CAF CAG SING Y N 7  
9CE CAG CAH SING N N 8  
9CE CAH NAI DOUB N N 9  
9CE CAH NAR SING N N 10 
9CE NAI CAJ SING N N 11 
9CE NAR CAP SING N N 12 
9CE CAJ CAO DOUB Y N 13 
9CE CAJ CAK SING Y N 14 
9CE CAO CAN SING Y N 15 
9CE CAP CAK SING N N 16 
9CE CAP OAQ DOUB N N 17 
9CE CAK CAL DOUB Y N 18 
9CE CAN CAM DOUB Y N 19 
9CE CAL CAM SING Y N 20 
9CE NAR H1  SING N N 21 
9CE CAL H2  SING N N 22 
9CE CAM H3  SING N N 23 
9CE CAN H4  SING N N 24 
9CE CAO H5  SING N N 25 
9CE CAF H6  SING N N 26 
9CE CAE H7  SING N N 27 
9CE CAD H8  SING N N 28 
9CE CAC H9  SING N N 29 
9CE NAA H10 SING N N 30 
9CE NAA H11 SING N N 31 
# 
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 
9CE InChI            InChI                1.03  "InChI=1S/C14H11N3O/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)" 
9CE InChIKey         InChI                1.03  MDRBCQOOJMXHOC-UHFFFAOYSA-N                                                                         
9CE SMILES_CANONICAL CACTVS               3.385 "Nc1ccccc1C2=Nc3ccccc3C(=O)N2"                                                                      
9CE SMILES           CACTVS               3.385 "Nc1ccccc1C2=Nc3ccccc3C(=O)N2"                                                                      
9CE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N"                                                                  
9CE SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N"                                                                  
# 
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 
9CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-aminophenyl)-3~{H}-quinazolin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9CE "Create component" 2017-05-05 EBI  
9CE "Initial release"  2018-05-02 RCSB 
# 
