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 #