data_3RH
# 
_chem_comp.id                                    3RH 
_chem_comp.name                                  "(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        273.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3RH 
_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        3RHX 
_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 
3RH C1   C1   C 0 1 Y N N 7.000 2.651  20.257 -1.340 0.345  0.176  C1   3RH 1  
3RH C2   C2   C 0 1 Y N N 6.087 1.679  19.832 -1.021 -0.557 1.194  C2   3RH 2  
3RH N3   N3   N 0 1 Y N N 7.578 2.490  21.472 -2.421 0.133  -0.564 N3   3RH 3  
3RH C4   C4   C 0 1 Y N N 7.300 1.430  22.262 -3.177 -0.935 -0.351 C4   3RH 4  
3RH N5   N5   N 0 1 N N N 7.945 1.313  23.474 -4.299 -1.132 -1.137 N5   3RH 5  
3RH N6   N6   N 0 1 Y N N 6.433 0.473  21.834 -2.887 -1.818 0.593  N6   3RH 6  
3RH C7   C7   C 0 1 Y N N 5.838 0.586  20.637 -1.829 -1.662 1.375  C7   3RH 7  
3RH C8   C8   C 0 1 N N N 5.437 1.794  18.484 0.163  -0.305 2.083  C8   3RH 8  
3RH C9   C9   C 0 1 N N S 6.379 2.482  17.470 1.303  0.337  1.296  C9   3RH 9  
3RH C10  C10  C 0 1 Y N N 5.691 2.613  16.175 1.877  -0.676 0.340  C10  3RH 10 
3RH C11  C11  C 0 1 Y N N 6.968 3.763  18.013 0.811  1.528  0.519  C11  3RH 11 
3RH C12  C12  C 0 1 Y N N 7.293 3.839  19.379 -0.468 1.521  -0.037 C12  3RH 12 
3RH C13  C13  C 0 1 Y N N 4.594 3.469  16.027 3.208  -1.038 0.434  C13  3RH 13 
3RH C14  C14  C 0 1 Y N N 3.993 3.494  14.759 3.735  -1.967 -0.444 C14  3RH 14 
3RH C15  C15  C 0 1 Y N N 4.493 2.700  13.669 2.931  -2.534 -1.415 C15  3RH 15 
3RH C16  C16  C 0 1 Y N N 5.603 1.826  13.794 1.600  -2.172 -1.509 C16  3RH 16 
3RH C17  C17  C 0 1 Y N N 6.169 1.810  15.081 1.072  -1.247 -0.628 C17  3RH 17 
3RH C18  C18  C 0 1 Y N N 7.228 4.869  17.192 1.623  2.631  0.350  C18  3RH 18 
3RH C19  C19  C 0 1 Y N N 7.789 6.040  17.724 1.174  3.719  -0.377 C19  3RH 19 
3RH C20  C20  C 0 1 Y N N 8.109 6.123  19.097 -0.090 3.710  -0.940 C20  3RH 20 
3RH C21  C21  C 0 1 Y N N 7.846 5.015  19.906 -0.914 2.614  -0.774 C21  3RH 21 
3RH HN5  HN5  H 0 1 N N N 8.568 2.086  23.597 -4.523 -0.494 -1.832 HN5  3RH 22 
3RH HN5A HN5A H 0 0 N N N 7.270 1.309  24.212 -4.861 -1.909 -0.993 HN5A 3RH 23 
3RH H7   H7   H 0 1 N N N 5.159 -0.184 20.301 -1.602 -2.387 2.143  H7   3RH 24 
3RH H8   H8   H 0 1 N N N 5.193 0.786  18.118 -0.132 0.360  2.894  H8   3RH 25 
3RH H8A  H8A  H 0 1 N N N 4.518 2.391  18.580 0.506  -1.251 2.502  H8A  3RH 26 
3RH H9   H9   H 0 1 N N N 7.262 1.850  17.295 2.081  0.657  1.989  H9   3RH 27 
3RH H13  H13  H 0 1 N N N 4.230 4.076  16.843 3.836  -0.595 1.192  H13  3RH 28 
3RH H14  H14  H 0 1 N N N 3.132 4.126  14.597 4.775  -2.250 -0.371 H14  3RH 29 
3RH H15  H15  H 0 1 N N N 4.000 2.773  12.711 3.343  -3.259 -2.102 H15  3RH 30 
3RH H16  H16  H 0 1 N N N 5.979 1.228  12.977 0.972  -2.615 -2.268 H16  3RH 31 
3RH H17  H17  H 0 1 N N N 7.011 1.157  15.259 0.032  -0.965 -0.701 H17  3RH 32 
3RH H18  H18  H 0 1 N N N 6.994 4.819  16.139 2.611  2.645  0.787  H18  3RH 33 
3RH H19  H19  H 0 1 N N N 7.978 6.885  17.078 1.812  4.581  -0.505 H19  3RH 34 
3RH H20  H20  H 0 1 N N N 8.546 7.020  19.511 -0.432 4.561  -1.511 H20  3RH 35 
3RH H21  H21  H 0 1 N N N 8.074 5.065  20.961 -1.900 2.606  -1.214 H21  3RH 36 
# 
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 
3RH C12 C1   SING Y N 1  
3RH C2  C1   DOUB Y N 2  
3RH C1  N3   SING Y N 3  
3RH C8  C2   SING N N 4  
3RH C2  C7   SING Y N 5  
3RH N3  C4   DOUB Y N 6  
3RH N6  C4   SING Y N 7  
3RH C4  N5   SING N N 8  
3RH N5  HN5  SING N N 9  
3RH N5  HN5A SING N N 10 
3RH C7  N6   DOUB Y N 11 
3RH C7  H7   SING N N 12 
3RH C9  C8   SING N N 13 
3RH C8  H8   SING N N 14 
3RH C8  H8A  SING N N 15 
3RH C10 C9   SING N N 16 
3RH C9  C11  SING N N 17 
3RH C9  H9   SING N N 18 
3RH C17 C10  DOUB Y N 19 
3RH C13 C10  SING Y N 20 
3RH C18 C11  DOUB Y N 21 
3RH C11 C12  SING Y N 22 
3RH C12 C21  DOUB Y N 23 
3RH C14 C13  DOUB Y N 24 
3RH C13 H13  SING N N 25 
3RH C15 C14  SING Y N 26 
3RH C14 H14  SING N N 27 
3RH C15 C16  DOUB Y N 28 
3RH C15 H15  SING N N 29 
3RH C16 C17  SING Y N 30 
3RH C16 H16  SING N N 31 
3RH C17 H17  SING N N 32 
3RH C18 C19  SING Y N 33 
3RH C18 H18  SING N N 34 
3RH C19 C20  DOUB Y N 35 
3RH C19 H19  SING N N 36 
3RH C20 C21  SING Y N 37 
3RH C20 H20  SING N N 38 
3RH C21 H21  SING N N 39 
# 
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 
3RH SMILES           ACDLabs              12.01 "n4c3c1c(cccc1)C(c2ccccc2)Cc3cnc4N"                                                                                              
3RH SMILES_CANONICAL CACTVS               3.370 "Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1"                                                                                           
3RH SMILES           CACTVS               3.370 "Nc1ncc2C[CH](c3ccccc3)c4ccccc4c2n1"                                                                                             
3RH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N"                                                                                        
3RH SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N"                                                                                             
3RH InChI            InChI                1.03  "InChI=1S/C18H15N3/c19-18-20-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17(13)21-18/h1-9,11,16H,10H2,(H2,19,20,21)/t16-/m0/s1" 
3RH InChIKey         InChI                1.03  BMOQBIIJPJVMDI-INIZCTEOSA-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 
3RH "SYSTEMATIC NAME" ACDLabs              12.01 "(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine" 
3RH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-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 
3RH "Create component"     2011-04-19 RCSB 
3RH "Modify aromatic_flag" 2011-06-04 RCSB 
3RH "Modify descriptor"    2011-06-04 RCSB 
# 
