data_8OH
# 
_chem_comp.id                                    8OH 
_chem_comp.name                                  "2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-14 
_chem_comp.pdbx_modified_date                    2017-09-15 
_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                        332.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OH 
_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        5N64 
_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 
8OH C4  C1  C 0 1 Y N N 24.405 -15.308 -11.094 -0.159 0.407  -0.084 C4  8OH 1  
8OH C5  C2  C 0 1 Y N N 24.755 -14.729 -9.850  0.431  1.693  -0.046 C5  8OH 2  
8OH C6  C3  C 0 1 Y N N 24.589 -15.515 -8.668  1.845  1.783  0.006  C6  8OH 3  
8OH N1  N1  N 0 1 Y N N 24.098 -16.776 -8.725  2.564  0.651  0.016  N1  8OH 4  
8OH N3  N2  N 0 1 Y N N 23.931 -16.581 -11.057 0.637  -0.652 -0.069 N3  8OH 5  
8OH CAM C4  C 0 1 Y N N 23.104 -19.277 -11.185 4.185  -1.652 0.044  CAM 8OH 6  
8OH CAN C5  C 0 1 Y N N 22.578 -20.570 -11.242 4.955  -2.797 0.062  CAN 8OH 7  
8OH CAO C6  C 0 1 Y N N 22.207 -21.222 -10.067 4.350  -4.041 0.030  CAO 8OH 8  
8OH CAP C7  C 0 1 Y N N 22.367 -20.591 -8.829  2.971  -4.144 -0.021 CAP 8OH 9  
8OH CAQ C8  C 0 1 Y N N 22.894 -19.296 -8.783  2.191  -3.006 -0.039 CAQ 8OH 10 
8OH CAK C9  C 0 1 Y N N 23.263 -18.615 -9.958  2.795  -1.750 -0.007 CAK 8OH 11 
8OH C2  C10 C 0 1 Y N N 23.775 -17.310 -9.907  1.962  -0.523 -0.020 C2  8OH 12 
8OH CAC C11 C 0 1 Y N N 24.938 -14.980 -7.405  2.453  3.042  0.043  CAC 8OH 13 
8OH CAB C12 C 0 1 Y N N 25.429 -13.673 -7.291  1.665  4.177  0.029  CAB 8OH 14 
8OH NAL N3  N 0 1 N N N 25.736 -13.161 -6.110  2.266  5.433  0.067  NAL 8OH 15 
8OH CAA C13 C 0 1 Y N N 25.606 -12.904 -8.443  0.271  4.077  -0.022 CAA 8OH 16 
8OH CAF C14 C 0 1 Y N N 25.276 -13.428 -9.702  -0.341 2.861  -0.059 CAF 8OH 17 
8OH NAR N4  N 0 1 N N N 24.583 -14.634 -12.280 -1.530 0.259  -0.129 NAR 8OH 18 
8OH CAS C15 C 0 1 N N N 24.421 -15.300 -13.620 -2.121 -1.081 -0.161 CAS 8OH 19 
8OH CAT C16 C 0 1 Y N N 25.679 -15.835 -14.330 -3.623 -0.966 -0.208 CAT 8OH 20 
8OH SAX S1  S 0 1 Y N N 25.769 -16.445 -15.973 -4.679 -0.896 1.197  SAX 8OH 21 
8OH CAW C17 C 0 1 Y N N 27.461 -16.807 -15.913 -6.096 -0.772 0.163  CAW 8OH 22 
8OH CAV C18 C 0 1 Y N N 27.867 -16.463 -14.670 -5.720 -0.789 -1.116 CAV 8OH 23 
8OH CAU C19 C 0 1 Y N N 26.911 -15.945 -13.818 -4.355 -0.896 -1.321 CAU 8OH 24 
8OH H1  H1  H 0 1 N N N 23.393 -18.779 -12.099 4.657  -0.681 0.073  H1  8OH 25 
8OH H2  H2  H 0 1 N N N 22.459 -21.064 -12.195 6.031  -2.722 0.102  H2  8OH 26 
8OH H3  H3  H 0 1 N N N 21.794 -22.219 -10.113 4.957  -4.934 0.044  H3  8OH 27 
8OH H4  H4  H 0 1 N N N 22.087 -21.098 -7.918  2.505  -5.118 -0.046 H4  8OH 28 
8OH H5  H5  H 0 1 N N N 23.020 -18.809 -7.827  1.115  -3.088 -0.079 H5  8OH 29 
8OH H6  H6  H 0 1 N N N 24.824 -15.587 -6.519  3.529  3.127  0.083  H6  8OH 30 
8OH H7  H7  H 0 1 N N N 25.552 -13.836 -5.395  3.232  5.508  0.102  H7  8OH 31 
8OH H8  H8  H 0 1 N N N 26.705 -12.916 -6.095  1.717  6.233  0.057  H8  8OH 32 
8OH H9  H9  H 0 1 N N N 25.999 -11.901 -8.365  -0.328 4.976  -0.032 H9  8OH 33 
8OH H10 H10 H 0 1 N N N 25.425 -12.818 -10.581 -1.419 2.797  -0.098 H10 8OH 34 
8OH H11 H11 H 0 1 N N N 25.516 -14.276 -12.259 -2.102 1.042  -0.139 H11 8OH 35 
8OH H12 H12 H 0 1 N N N 23.955 -14.566 -14.294 -1.770 -1.612 -1.046 H12 8OH 36 
8OH H13 H13 H 0 1 N N N 23.740 -16.152 -13.479 -1.826 -1.630 0.733  H13 8OH 37 
8OH H14 H14 H 0 1 N N N 28.067 -17.222 -16.705 -7.116 -0.694 0.511  H14 8OH 38 
8OH H15 H15 H 0 1 N N N 28.893 -16.588 -14.357 -6.426 -0.725 -1.931 H15 8OH 39 
8OH H16 H16 H 0 1 N N N 27.142 -15.648 -12.806 -3.915 -0.918 -2.307 H16 8OH 40 
# 
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 
8OH SAX CAW SING Y N 1  
8OH SAX CAT SING Y N 2  
8OH CAW CAV DOUB Y N 3  
8OH CAV CAU SING Y N 4  
8OH CAT CAU DOUB Y N 5  
8OH CAT CAS SING N N 6  
8OH CAS NAR SING N N 7  
8OH NAR C4  SING N N 8  
8OH CAN CAM DOUB Y N 9  
8OH CAN CAO SING Y N 10 
8OH CAM CAK SING Y N 11 
8OH C4  N3  DOUB Y N 12 
8OH C4  C5  SING Y N 13 
8OH N3  C2  SING Y N 14 
8OH CAO CAP DOUB Y N 15 
8OH CAK C2  SING N N 16 
8OH CAK CAQ DOUB Y N 17 
8OH C2  N1  DOUB Y N 18 
8OH C5  CAF DOUB Y N 19 
8OH C5  C6  SING Y N 20 
8OH CAF CAA SING Y N 21 
8OH CAP CAQ SING Y N 22 
8OH N1  C6  SING Y N 23 
8OH C6  CAC DOUB Y N 24 
8OH CAA CAB DOUB Y N 25 
8OH CAC CAB SING Y N 26 
8OH CAB NAL SING N N 27 
8OH CAM H1  SING N N 28 
8OH CAN H2  SING N N 29 
8OH CAO H3  SING N N 30 
8OH CAP H4  SING N N 31 
8OH CAQ H5  SING N N 32 
8OH CAC H6  SING N N 33 
8OH NAL H7  SING N N 34 
8OH NAL H8  SING N N 35 
8OH CAA H9  SING N N 36 
8OH CAF H10 SING N N 37 
8OH NAR H11 SING N N 38 
8OH CAS H12 SING N N 39 
8OH CAS H13 SING N N 40 
8OH CAW H14 SING N N 41 
8OH CAV H15 SING N N 42 
8OH CAU H16 SING N N 43 
# 
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 
8OH InChI            InChI                1.03  "InChI=1S/C19H16N4S/c20-14-8-9-16-17(11-14)22-18(13-5-2-1-3-6-13)23-19(16)21-12-15-7-4-10-24-15/h1-11H,12,20H2,(H,21,22,23)" 
8OH InChIKey         InChI                1.03  XJFBKOHIJPRDGC-UHFFFAOYSA-N                                                                                                  
8OH SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4"                                                                                       
8OH SMILES           CACTVS               3.385 "Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4"                                                                                       
8OH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cccs4)N"                                                                                     
8OH SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cccs4)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 
8OH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8OH "Create component" 2017-02-14 EBI  
8OH "Initial release"  2017-09-20 RCSB 
# 
