data_1VA
# 
_chem_comp.id                                    1VA 
_chem_comp.name                                  "N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-17 
_chem_comp.pdbx_modified_date                    2014-02-14 
_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                        351.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1VA 
_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        4L7L 
_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 
1VA CAI CAI C 0 1 Y N N 23.016 -5.813  15.478 3.828  1.869  0.632  CAI 1VA 1  
1VA CAE CAE C 0 1 Y N N 22.311 -6.722  16.267 3.746  3.095  -0.001 CAE 1VA 2  
1VA CAD CAD C 0 1 Y N N 21.705 -6.330  17.468 4.502  3.342  -1.132 CAD 1VA 3  
1VA CAF CAF C 0 1 Y N N 21.837 -5.019  17.881 5.342  2.362  -1.629 CAF 1VA 4  
1VA CAJ CAJ C 0 1 Y N N 22.558 -4.123  17.106 5.424  1.136  -0.996 CAJ 1VA 5  
1VA CAU CAU C 0 1 Y N N 23.144 -4.493  15.905 4.667  0.889  0.134  CAU 1VA 6  
1VA CAP CAP C 0 1 N N N 23.858 -3.551  15.128 4.756  -0.448 0.824  CAP 1VA 7  
1VA CAZ CAZ C 0 1 N N S 22.871 -2.546  14.509 3.714  -1.398 0.230  CAZ 1VA 8  
1VA CAM CAM C 0 1 N N N 23.653 -1.478  13.749 3.886  -2.790 0.841  CAM 1VA 9  
1VA OAC OAC O 0 1 N N N 22.674 -0.496  13.242 3.825  -2.696 2.266  OAC 1VA 10 
1VA NAR NAR N 0 1 N N N 21.848 -3.203  13.611 2.370  -0.897 0.528  NAR 1VA 11 
1VA CAT CAT C 0 1 N N N 20.514 -3.193  13.915 1.334  -1.233 -0.266 CAT 1VA 12 
1VA OAA OAA O 0 1 N N N 20.077 -2.609  14.901 1.515  -1.950 -1.228 OAA 1VA 13 
1VA CAN CAN C 0 1 N N N 19.519 -3.805  12.883 -0.049 -0.718 0.040  CAN 1VA 14 
1VA CAO CAO C 0 1 N N N 19.163 -5.209  13.281 -1.033 -1.243 -1.007 CAO 1VA 15 
1VA CAV CAV C 0 1 N N N 18.159 -5.860  12.504 -2.415 -0.728 -0.701 CAV 1VA 16 
1VA NAQ NAQ N 0 1 N N N 18.441 -7.107  12.078 -2.571 0.038  0.337  NAQ 1VA 17 
1VA CAX CAX C 0 1 Y N N 17.589 -7.825  11.362 -3.786 0.539  0.675  CAX 1VA 18 
1VA CAK CAK C 0 1 Y N N 17.973 -9.124  11.040 -3.954 1.361  1.790  CAK 1VA 19 
1VA CAG CAG C 0 1 Y N N 17.130 -9.935  10.300 -5.206 1.847  2.096  CAG 1VA 20 
1VA CAH CAH C 0 1 Y N N 15.896 -9.424  9.922  -6.304 1.529  1.309  CAH 1VA 21 
1VA CAL CAL C 0 1 Y N N 15.484 -8.142  10.328 -6.163 0.720  0.202  CAL 1VA 22 
1VA CAY CAY C 0 1 Y N N 16.313 -7.340  11.066 -4.906 0.218  -0.124 CAY 1VA 23 
1VA CAW CAW C 0 1 N N N 15.941 -6.052  11.449 -4.694 -0.651 -1.292 CAW 1VA 24 
1VA OAB OAB O 0 1 N N N 14.811 -5.568  11.192 -5.616 -0.966 -2.022 OAB 1VA 25 
1VA NAS NAS N 0 1 N N N 16.882 -5.330  12.181 -3.433 -1.083 -1.527 NAS 1VA 26 
1VA H1  H1  H 0 1 N N N 23.458 -6.129  14.545 3.240  1.678  1.517  H1  1VA 27 
1VA H2  H2  H 0 1 N N N 22.231 -7.750  15.945 3.090  3.860  0.387  H2  1VA 28 
1VA H3  H3  H 0 1 N N N 21.145 -7.040  18.059 4.438  4.299  -1.626 H3  1VA 29 
1VA H4  H4  H 0 1 N N N 21.381 -4.693  18.804 5.933  2.555  -2.512 H4  1VA 30 
1VA H5  H5  H 0 1 N N N 22.667 -3.105  17.449 6.080  0.371  -1.384 H5  1VA 31 
1VA H6  H6  H 0 1 N N N 24.401 -4.073  14.326 5.752  -0.865 0.679  H6  1VA 32 
1VA H7  H7  H 0 1 N N N 24.574 -3.015  15.768 4.566  -0.320 1.889  H7  1VA 33 
1VA H8  H8  H 0 1 N N N 22.335 -2.051  15.332 3.849  -1.457 -0.850 H8  1VA 34 
1VA H9  H9  H 0 1 N N N 24.197 -1.935  12.909 3.090  -3.444 0.486  H9  1VA 35 
1VA H10 H10 H 0 1 N N N 24.368 -0.984  14.423 4.852  -3.200 0.545  H10 1VA 36 
1VA H11 H11 H 0 1 N N N 23.129 0.186   12.762 3.928  -3.543 2.721  H11 1VA 37 
1VA H12 H12 H 0 1 N N N 22.154 -3.656  12.774 2.225  -0.324 1.297  H12 1VA 38 
1VA H13 H13 H 0 1 N N N 19.988 -3.816  11.888 -0.353 -1.060 1.029  H13 1VA 39 
1VA H14 H14 H 0 1 N N N 18.606 -3.193  12.851 -0.043 0.372  0.019  H14 1VA 40 
1VA H15 H15 H 0 1 N N N 18.812 -5.181  14.323 -0.728 -0.900 -1.996 H15 1VA 41 
1VA H16 H16 H 0 1 N N N 20.079 -5.816  13.218 -1.038 -2.333 -0.986 H16 1VA 42 
1VA H17 H17 H 0 1 N N N 18.931 -9.500  11.368 -3.107 1.614  2.410  H17 1VA 43 
1VA H18 H18 H 0 1 N N N 17.424 -10.937 10.025 -5.335 2.483  2.960  H18 1VA 44 
1VA H19 H19 H 0 1 N N N 15.241 -10.021 9.305  -7.278 1.920  1.565  H19 1VA 45 
1VA H20 H20 H 0 1 N N N 14.502 -7.786  10.054 -7.021 0.477  -0.407 H20 1VA 46 
1VA H21 H21 H 0 1 N N N 16.650 -4.407  12.489 -3.256 -1.657 -2.288 H21 1VA 47 
# 
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 
1VA CAH CAG DOUB Y N 1  
1VA CAH CAL SING Y N 2  
1VA CAG CAK SING Y N 3  
1VA CAL CAY DOUB Y N 4  
1VA CAK CAX DOUB Y N 5  
1VA CAY CAX SING Y N 6  
1VA CAY CAW SING N N 7  
1VA OAB CAW DOUB N N 8  
1VA CAX NAQ SING N N 9  
1VA CAW NAS SING N N 10 
1VA NAQ CAV DOUB N N 11 
1VA NAS CAV SING N N 12 
1VA CAV CAO SING N N 13 
1VA CAN CAO SING N N 14 
1VA CAN CAT SING N N 15 
1VA OAC CAM SING N N 16 
1VA NAR CAT SING N N 17 
1VA NAR CAZ SING N N 18 
1VA CAM CAZ SING N N 19 
1VA CAT OAA DOUB N N 20 
1VA CAZ CAP SING N N 21 
1VA CAP CAU SING N N 22 
1VA CAI CAU DOUB Y N 23 
1VA CAI CAE SING Y N 24 
1VA CAU CAJ SING Y N 25 
1VA CAE CAD DOUB Y N 26 
1VA CAJ CAF DOUB Y N 27 
1VA CAD CAF SING Y N 28 
1VA CAI H1  SING N N 29 
1VA CAE H2  SING N N 30 
1VA CAD H3  SING N N 31 
1VA CAF H4  SING N N 32 
1VA CAJ H5  SING N N 33 
1VA CAP H6  SING N N 34 
1VA CAP H7  SING N N 35 
1VA CAZ H8  SING N N 36 
1VA CAM H9  SING N N 37 
1VA CAM H10 SING N N 38 
1VA OAC H11 SING N N 39 
1VA NAR H12 SING N N 40 
1VA CAN H13 SING N N 41 
1VA CAN H14 SING N N 42 
1VA CAO H15 SING N N 43 
1VA CAO H16 SING N N 44 
1VA CAK H17 SING N N 45 
1VA CAG H18 SING N N 46 
1VA CAH H19 SING N N 47 
1VA CAL H20 SING N N 48 
1VA NAS H21 SING N N 49 
# 
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 
1VA SMILES           ACDLabs              12.01 "O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3"                                                                                                             
1VA InChI            InChI                1.03  "InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1" 
1VA InChIKey         InChI                1.03  PKPIHOLUWUTPLW-HNNXBMFYSA-N                                                                                                                               
1VA SMILES_CANONICAL CACTVS               3.370 "OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2"                                                                                                           
1VA SMILES           CACTVS               3.370 "OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2"                                                                                                            
1VA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2"                                                                                                        
1VA SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2"                                                                                                             
# 
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 
1VA "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide"     
1VA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1VA "Create component" 2013-06-17 RCSB 
1VA "Initial release"  2014-02-19 RCSB 
# 
