data_65N # _chem_comp.id 65N _chem_comp.name "N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-28 _chem_comp.pdbx_modified_date 2017-01-26 _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 350.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65N _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 5HUI _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 65N C4 C1 C 0 1 Y N N 17.215 6.662 2.280 -3.841 0.179 -0.952 C4 65N 1 65N C5 C2 C 0 1 Y N N 17.808 7.267 1.202 -3.381 0.037 0.377 C5 65N 2 65N C6 C3 C 0 1 Y N N 18.855 8.227 1.424 -4.215 -0.644 1.302 C6 65N 3 65N N1 N1 N 0 1 Y N N 19.243 8.435 2.716 -5.378 -1.112 0.876 N1 65N 4 65N N3 N2 N 0 1 Y N N 17.658 6.904 3.517 -5.035 -0.330 -1.286 N3 65N 5 65N FAD F1 F 0 1 N N N 8.007 5.679 -1.001 5.612 -0.346 1.287 FAD 65N 6 65N CAY C4 C 0 1 N N N 9.311 5.903 -0.687 5.628 -0.704 -0.066 CAY 65N 7 65N FAE F2 F 0 1 N N N 9.606 5.170 0.424 5.805 0.442 -0.849 FAE 65N 8 65N FAF F3 F 0 1 N N N 9.564 7.245 -0.595 6.680 -1.596 -0.300 FAF 65N 9 65N OAP O1 O 0 1 N N N 10.111 5.402 -1.696 4.389 -1.328 -0.408 OAP 65N 10 65N CAS C5 C 0 1 Y N N 11.509 5.605 -1.591 3.259 -0.591 -0.238 CAS 65N 11 65N CAH C6 C 0 1 Y N N 12.333 4.670 -1.980 3.344 0.708 0.242 CAH 65N 12 65N CAJ C7 C 0 1 Y N N 13.721 4.855 -1.991 2.197 1.457 0.415 CAJ 65N 13 65N CAG C8 C 0 1 Y N N 12.046 6.805 -1.235 2.022 -1.136 -0.551 CAG 65N 14 65N CAI C9 C 0 1 Y N N 13.400 7.066 -1.150 0.874 -0.388 -0.379 CAI 65N 15 65N CAT C10 C 0 1 Y N N 14.342 6.074 -1.570 0.958 0.910 0.107 CAT 65N 16 65N NAX N3 N 0 1 N N N 15.754 6.039 -1.452 -0.206 1.669 0.282 NAX 65N 17 65N CAA C11 C 0 1 N N N 16.675 5.195 -2.224 -0.130 2.994 0.902 CAA 65N 18 65N CAU C12 C 0 1 Y N N 16.258 6.257 -0.213 -1.433 1.165 -0.133 CAU 65N 19 65N NAO N4 N 0 1 Y N N 17.285 7.094 -0.057 -2.197 0.534 0.735 NAO 65N 20 65N NAC N5 N 0 1 N N N 19.430 8.814 0.411 -3.822 -0.816 2.613 NAC 65N 21 65N C2 C13 C 0 1 Y N N 18.643 7.833 3.727 -5.769 -0.954 -0.386 C2 65N 22 65N NAB N6 N 0 1 N N N 19.031 8.074 4.960 -6.997 -1.467 -0.769 NAB 65N 23 65N CAL C14 C 0 1 Y N N 16.162 5.759 2.152 -3.029 0.846 -1.888 CAL 65N 24 65N CAK C15 C 0 1 Y N N 15.708 5.568 0.851 -1.827 1.334 -1.468 CAK 65N 25 65N H1 H1 H 0 1 N N N 11.930 3.722 -2.304 4.307 1.133 0.482 H1 65N 26 65N H2 H2 H 0 1 N N N 14.349 4.045 -2.331 2.263 2.468 0.789 H2 65N 27 65N H3 H3 H 0 1 N N N 11.365 7.610 -1.003 1.957 -2.146 -0.929 H3 65N 28 65N H4 H4 H 0 1 N N N 13.746 8.015 -0.768 -0.089 -0.813 -0.622 H4 65N 29 65N H5 H5 H 0 1 N N N 17.709 5.394 -1.906 0.028 3.748 0.131 H5 65N 30 65N H6 H6 H 0 1 N N N 16.435 4.136 -2.050 -1.061 3.202 1.430 H6 65N 31 65N H7 H7 H 0 1 N N N 16.571 5.423 -3.295 0.701 3.017 1.608 H7 65N 32 65N H8 H8 H 0 1 N N N 20.163 9.408 0.742 -2.967 -0.469 2.913 H8 65N 33 65N H9 H9 H 0 1 N N N 19.812 8.122 -0.202 -4.401 -1.283 3.236 H9 65N 34 65N H10 H10 H 0 1 N N N 19.785 8.731 4.950 -7.553 -1.929 -0.123 H10 65N 35 65N H11 H11 H 0 1 N N N 18.266 8.452 5.482 -7.301 -1.362 -1.684 H11 65N 36 65N H12 H12 H 0 1 N N N 15.731 5.246 2.999 -3.349 0.967 -2.913 H12 65N 37 65N H13 H13 H 0 1 N N N 14.908 4.866 0.669 -1.182 1.855 -2.160 H13 65N 38 # 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 65N CAA NAX SING N N 1 65N CAJ CAH DOUB Y N 2 65N CAJ CAT SING Y N 3 65N CAH CAS SING Y N 4 65N OAP CAS SING N N 5 65N OAP CAY SING N N 6 65N CAS CAG DOUB Y N 7 65N CAT NAX SING N N 8 65N CAT CAI DOUB Y N 9 65N NAX CAU SING N N 10 65N CAG CAI SING Y N 11 65N FAD CAY SING N N 12 65N CAY FAF SING N N 13 65N CAY FAE SING N N 14 65N CAU NAO DOUB Y N 15 65N CAU CAK SING Y N 16 65N NAO C5 SING Y N 17 65N NAC C6 SING N N 18 65N CAK CAL DOUB Y N 19 65N C5 C6 SING Y N 20 65N C5 C4 DOUB Y N 21 65N C6 N1 DOUB Y N 22 65N CAL C4 SING Y N 23 65N C4 N3 SING Y N 24 65N N1 C2 SING Y N 25 65N N3 C2 DOUB Y N 26 65N C2 NAB SING N N 27 65N CAH H1 SING N N 28 65N CAJ H2 SING N N 29 65N CAG H3 SING N N 30 65N CAI H4 SING N N 31 65N CAA H5 SING N N 32 65N CAA H6 SING N N 33 65N CAA H7 SING N N 34 65N NAC H8 SING N N 35 65N NAC H9 SING N N 36 65N NAB H10 SING N N 37 65N NAB H11 SING N N 38 65N CAL H12 SING N N 39 65N CAK H13 SING N N 40 # 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 65N SMILES ACDLabs 12.01 "c13nc(nc(c1nc(N(c2ccc(OC(F)(F)F)cc2)C)cc3)N)N" 65N InChI InChI 1.03 "InChI=1S/C15H13F3N6O/c1-24(8-2-4-9(5-3-8)25-15(16,17)18)11-7-6-10-12(22-11)13(19)23-14(20)21-10/h2-7H,1H3,(H4,19,20,21,23)" 65N InChIKey InChI 1.03 JEGBSKQTMYWCPV-UHFFFAOYSA-N 65N SMILES_CANONICAL CACTVS 3.385 "CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2" 65N SMILES CACTVS 3.385 "CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2" 65N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n3)N)N" 65N SMILES "OpenEye OEToolkits" 2.0.4 "CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n3)N)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 65N "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine" 65N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}6-methyl-~{N}6-[4-(trifluoromethyloxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 65N "Create component" 2016-01-28 RCSB 65N "Initial release" 2017-02-01 RCSB #