data_639
# 
_chem_comp.id                                    639 
_chem_comp.name                                  "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-17 
_chem_comp.pdbx_modified_date                    2015-07-24 
_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                        391.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     639 
_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        5C25 
_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 
639 CBD C1  C 0 1 Y N N 193.064 -30.554 141.722 -4.852 -0.587 0.288  CBD 639 1  
639 CBC C2  C 0 1 Y N N 193.158 -28.605 145.952 2.699  -0.212 0.873  CBC 639 2  
639 NAW N1  N 0 1 N N N 194.134 -26.645 144.636 0.951  -1.824 0.558  NAW 639 3  
639 CAG C3  C 0 1 Y N N 192.189 -32.845 141.553 -7.116 0.048  0.762  CAG 639 4  
639 CAK C4  C 0 1 Y N N 192.043 -29.082 146.676 3.967  0.287  0.536  CAK 639 5  
639 NAT N2  N 0 1 Y N N 195.230 -27.588 140.895 -2.328 0.445  -0.054 NAT 639 6  
639 CBE C5  C 0 1 Y N N 194.367 -28.288 141.695 -2.460 -0.808 0.375  CBE 639 7  
639 CAZ C6  C 0 1 Y N N 190.892 -28.271 146.842 4.727  -0.367 -0.468 CAZ 639 8  
639 NAS N3  N 0 1 Y N N 194.072 -27.893 142.919 -1.381 -1.557 0.576  NAS 639 9  
639 CBF C7  C 0 1 Y N N 194.604 -26.781 143.460 -0.174 -1.050 0.349  CBF 639 10 
639 CAJ C8  C 0 1 Y N N 190.860 -26.982 146.281 4.200  -1.502 -1.111 CAJ 639 11 
639 NAV N4  N 0 1 N N N 193.787 -29.452 141.190 -3.718 -1.330 0.610  NAV 639 12 
639 NAU N5  N 0 1 Y N N 195.496 -25.984 142.734 -0.050 0.204  -0.079 NAU 639 13 
639 CBB C9  C 0 1 Y N N 191.969 -26.495 145.557 2.969  -1.965 -0.766 CBB 639 14 
639 NAD N6  N 0 1 N N N 190.342 -34.872 143.698 -9.203 2.246  -0.957 NAD 639 15 
639 CBG C10 C 0 1 Y N N 195.788 -26.434 141.432 -1.126 0.945  -0.279 CBG 639 16 
639 CBH C11 C 0 1 Y N N 193.119 -27.302 145.390 2.213  -1.327 0.224  CBH 639 17 
639 NAB N7  N 0 1 N N N 187.736 -30.951 149.448 8.801  2.171  -0.768 NAB 639 18 
639 CCA C12 C 0 1 Y N N 192.051 -30.373 147.245 4.491  1.424  1.179  CCA 639 19 
639 CCB C13 C 0 1 Y N N 190.943 -30.846 147.966 5.719  1.890  0.839  CCB 639 20 
639 CCC C14 C 0 1 Y N N 189.800 -30.051 148.138 6.483  1.252  -0.156 CCC 639 21 
639 CAA C15 C 0 1 Y N N 189.775 -28.759 147.572 5.994  0.130  -0.807 CAA 639 22 
639 CCD C16 C 0 1 N N N 188.662 -30.562 148.882 7.776  1.764  -0.497 CCD 639 23 
639 CAB C17 C 0 1 N N N 191.910 -25.100 144.963 2.412  -3.182 -1.459 CAB 639 24 
639 CAC C18 C 0 1 N N N 194.388 -29.500 145.789 1.878  0.463  1.941  CAC 639 25 
639 CAI C19 C 0 1 Y N N 192.904 -31.778 141.012 -5.995 -0.689 1.074  CAI 639 26 
639 CBA C20 C 0 1 Y N N 191.592 -32.779 142.806 -7.107 0.891  -0.352 CBA 639 27 
639 CAH C21 C 0 1 Y N N 192.440 -30.499 143.016 -4.837 0.259  -0.816 CAH 639 28 
639 CAF C22 C 0 1 Y N N 191.707 -31.583 143.578 -5.955 0.996  -1.137 CAF 639 29 
639 CAE C23 C 0 1 N N N 190.870 -33.914 143.307 -8.276 1.647  -0.689 CAE 639 30 
639 H1  H1  H 0 1 N N N 194.579 -25.909 145.147 0.865  -2.714 0.936  H1  639 31 
639 H2  H2  H 0 1 N N N 192.096 -33.755 140.978 -8.004 -0.036 1.371  H2  639 32 
639 H3  H3  H 0 1 N N N 189.984 -26.363 146.405 4.772  -2.005 -1.876 H3  639 33 
639 H4  H4  H 0 1 N N N 193.912 -29.531 140.201 -3.811 -2.214 1.000  H4  639 34 
639 H5  H5  H 0 1 N N N 196.473 -25.859 140.826 -1.022 1.962  -0.626 H5  639 35 
639 H6  H6  H 0 1 N N N 192.919 -31.004 147.125 3.916  1.925  1.944  H6  639 36 
639 H7  H7  H 0 1 N N N 190.971 -31.837 148.395 6.115  2.763  1.337  H7  639 37 
639 H8  H8  H 0 1 N N N 188.901 -28.137 147.694 6.584  -0.357 -1.569 H8  639 38 
639 H9  H9  H 0 1 N N N 191.496 -25.151 143.945 2.624  -4.069 -0.863 H9  639 39 
639 H10 H10 H 0 1 N N N 191.268 -24.462 145.588 1.334  -3.071 -1.576 H10 639 40 
639 H11 H11 H 0 1 N N N 192.924 -24.675 144.925 2.875  -3.285 -2.441 H11 639 41 
639 H12 H12 H 0 1 N N N 195.083 -29.325 146.624 1.178  1.157  1.476  H12 639 42 
639 H13 H13 H 0 1 N N N 194.076 -30.555 145.787 1.325  -0.289 2.503  H13 639 43 
639 H14 H14 H 0 1 N N N 194.890 -29.264 144.839 2.537  1.010  2.615  H14 639 44 
639 H15 H15 H 0 1 N N N 193.347 -31.882 140.032 -6.004 -1.347 1.931  H15 639 45 
639 H16 H16 H 0 1 N N N 192.532 -29.589 143.591 -3.946 0.340  -1.422 H16 639 46 
639 H17 H17 H 0 1 N N N 191.253 -31.503 144.555 -5.945 1.646  -1.999 H17 639 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 
639 NAT CBG DOUB Y N 1  
639 NAT CBE SING Y N 2  
639 CAI CAG DOUB Y N 3  
639 CAI CBD SING Y N 4  
639 NAV CBE SING N N 5  
639 NAV CBD SING N N 6  
639 CBG NAU SING Y N 7  
639 CAG CBA SING Y N 8  
639 CBE NAS DOUB Y N 9  
639 CBD CAH DOUB Y N 10 
639 NAU CBF DOUB Y N 11 
639 CBA CAE SING N N 12 
639 CBA CAF DOUB Y N 13 
639 NAS CBF SING Y N 14 
639 CAH CAF SING Y N 15 
639 CAE NAD TRIP N N 16 
639 CBF NAW SING N N 17 
639 NAW CBH SING N N 18 
639 CAB CBB SING N N 19 
639 CBH CBB DOUB Y N 20 
639 CBH CBC SING Y N 21 
639 CBB CAJ SING Y N 22 
639 CAC CBC SING N N 23 
639 CBC CAK DOUB Y N 24 
639 CAJ CAZ DOUB Y N 25 
639 CAK CAZ SING Y N 26 
639 CAK CCA SING Y N 27 
639 CAZ CAA SING Y N 28 
639 CCA CCB DOUB Y N 29 
639 CAA CCC DOUB Y N 30 
639 CCB CCC SING Y N 31 
639 CCC CCD SING N N 32 
639 CCD NAB TRIP N N 33 
639 NAW H1  SING N N 34 
639 CAG H2  SING N N 35 
639 CAJ H3  SING N N 36 
639 NAV H4  SING N N 37 
639 CBG H5  SING N N 38 
639 CCA H6  SING N N 39 
639 CCB H7  SING N N 40 
639 CAA H8  SING N N 41 
639 CAB H9  SING N N 42 
639 CAB H10 SING N N 43 
639 CAB H11 SING N N 44 
639 CAC H12 SING N N 45 
639 CAC H13 SING N N 46 
639 CAC H14 SING N N 47 
639 CAI H15 SING N N 48 
639 CAH H16 SING N N 49 
639 CAF H17 SING N N 50 
# 
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 
639 SMILES           ACDLabs              12.01 "c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2c(cc(cc2)C#N)cc3C)C)n4"                                                                                                
639 InChI            InChI                1.03  "InChI=1S/C23H17N7/c1-14-9-18-10-17(12-25)5-8-20(18)15(2)21(14)29-23-27-13-26-22(30-23)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,27,28,29,30)" 
639 InChIKey         InChI                1.03  KPKGAKOSWKZAAI-UHFFFAOYSA-N                                                                                                                           
639 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N"                                                                                                    
639 SMILES           CACTVS               3.385 "Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N"                                                                                                    
639 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N"                                                                                                    
639 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#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 
639 "SYSTEMATIC NAME" ACDLabs              12.01 "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylnaphthalene-2-carbonitrile"  
639 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]amino]-5,7-dimethyl-naphthalene-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
639 "Create component" 2015-06-18 RCSB 
639 "Initial release"  2015-07-29 RCSB 
# 
