data_DC3 # _chem_comp.id DC3 _chem_comp.name "(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F3 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-21 _chem_comp.pdbx_modified_date 2013-02-22 _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 360.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DC3 _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 4DSZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DC3 FAG FAG F 0 1 N N N 3.991 15.063 -16.815 4.394 -2.329 -0.018 FAG DC3 1 DC3 CAE CAE C 0 1 Y N N 3.194 14.205 -17.365 4.898 -1.082 0.115 CAE DC3 2 DC3 CAF CAF C 0 1 Y N N 2.281 13.533 -16.570 6.198 -0.817 -0.278 CAF DC3 3 DC3 CAA CAA C 0 1 Y N N 1.415 12.597 -17.135 6.715 0.460 -0.142 CAA DC3 4 DC3 FAH FAH F 0 1 N N N 0.523 11.940 -16.350 7.984 0.720 -0.526 FAH DC3 5 DC3 CAB CAB C 0 1 Y N N 1.472 12.337 -18.503 5.929 1.472 0.386 CAB DC3 6 DC3 FAI FAI F 0 1 N N N 0.678 11.469 -19.075 6.431 2.719 0.519 FAI DC3 7 DC3 CAC CAC C 0 1 Y N N 2.380 13.006 -19.299 4.628 1.204 0.778 CAC DC3 8 DC3 CAD CAD C 0 1 Y N N 3.229 13.939 -18.734 4.112 -0.069 0.637 CAD DC3 9 DC3 CAJ CAJ C 0 1 N N N 4.095 14.595 -19.594 2.696 -0.359 1.064 CAJ DC3 10 DC3 CAK CAK C 0 1 N N R 3.369 15.763 -20.317 1.784 -0.366 -0.164 CAK DC3 11 DC3 NAM NAM N 0 1 N N N 2.589 16.570 -19.381 2.159 -1.478 -1.047 NAM DC3 12 DC3 CAL CAL C 0 1 N N N 4.386 16.663 -20.993 0.330 -0.535 0.280 CAL DC3 13 DC3 CAN CAN C 0 1 N N N 5.440 15.866 -21.788 -0.592 -0.417 -0.935 CAN DC3 14 DC3 NAO NAO N 0 1 Y N N 5.899 16.722 -22.902 -1.984 -0.580 -0.509 NAO DC3 15 DC3 CAP CAP C 0 1 Y N N 7.122 16.776 -23.417 -2.989 0.296 -0.740 CAP DC3 16 DC3 NAS NAS N 0 1 Y N N 5.160 17.578 -23.546 -2.459 -1.582 0.143 NAS DC3 17 DC3 NAR NAR N 0 1 Y N N 5.822 18.171 -24.432 -3.716 -1.422 0.363 NAR DC3 18 DC3 CAQ CAQ C 0 1 Y N N 7.059 17.692 -24.391 -4.104 -0.251 -0.174 CAQ DC3 19 DC3 CAT CAT C 0 1 Y N N 8.088 18.057 -25.176 -5.470 0.329 -0.153 CAT DC3 20 DC3 CAY CAY C 0 1 Y N N 9.177 17.176 -25.301 -6.511 -0.355 0.469 CAY DC3 21 DC3 CAX CAX C 0 1 Y N N 10.283 17.492 -26.082 -7.779 0.190 0.486 CAX DC3 22 DC3 CAZ CAZ C 0 1 N N N 11.346 16.579 -26.170 -8.907 -0.550 1.159 CAZ DC3 23 DC3 CAW CAW C 0 1 Y N N 10.285 18.724 -26.753 -8.017 1.413 -0.115 CAW DC3 24 DC3 CAV CAV C 0 1 Y N N 9.207 19.611 -26.634 -6.986 2.097 -0.734 CAV DC3 25 DC3 CAU CAU C 0 1 Y N N 8.105 19.284 -25.846 -5.713 1.563 -0.752 CAU DC3 26 DC3 H1 H1 H 0 1 N N N 2.239 13.734 -15.510 6.810 -1.606 -0.690 H1 DC3 27 DC3 H2 H2 H 0 1 N N N 2.427 12.801 -20.358 4.015 1.994 1.187 H2 DC3 28 DC3 H3 H3 H 0 1 N N N 4.468 13.882 -20.344 2.655 -1.334 1.551 H3 DC3 29 DC3 H4 H4 H 0 1 N N N 4.941 14.997 -19.017 2.362 0.410 1.761 H4 DC3 30 DC3 H5 H5 H 0 1 N N N 2.704 15.338 -21.083 1.892 0.577 -0.702 H5 DC3 31 DC3 H6 H6 H 0 1 N N N 1.912 15.992 -18.925 3.094 -1.355 -1.406 H6 DC3 32 DC3 H7 H7 H 0 1 N N N 3.199 16.971 -18.698 2.068 -2.363 -0.572 H7 DC3 33 DC3 H9 H9 H 0 1 N N N 4.899 17.257 -20.223 0.203 -1.516 0.739 H9 DC3 34 DC3 H10 H10 H 0 1 N N N 3.858 17.337 -21.684 0.079 0.240 1.004 H10 DC3 35 DC3 H11 H11 H 0 1 N N N 4.992 14.943 -22.184 -0.465 0.564 -1.393 H11 DC3 36 DC3 H12 H12 H 0 1 N N N 6.289 15.612 -21.136 -0.341 -1.192 -1.659 H12 DC3 37 DC3 H13 H13 H 0 1 N N N 7.985 16.202 -23.114 -2.922 1.237 -1.266 H13 DC3 38 DC3 H14 H14 H 0 1 N N N 9.154 16.231 -24.778 -6.327 -1.311 0.938 H14 DC3 39 DC3 H15 H15 H 0 1 N N N 12.075 16.786 -25.373 -8.962 -0.251 2.206 H15 DC3 40 DC3 H16 H16 H 0 1 N N N 10.960 15.555 -26.056 -9.847 -0.309 0.662 H16 DC3 41 DC3 H17 H17 H 0 1 N N N 11.835 16.680 -27.150 -8.726 -1.623 1.096 H17 DC3 42 DC3 H18 H18 H 0 1 N N N 11.130 18.993 -27.370 -9.011 1.834 -0.103 H18 DC3 43 DC3 H19 H19 H 0 1 N N N 9.230 20.556 -27.157 -7.177 3.051 -1.202 H19 DC3 44 DC3 H20 H20 H 0 1 N N N 7.275 19.969 -25.754 -4.909 2.098 -1.235 H20 DC3 45 # 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 DC3 CAW CAV DOUB Y N 1 DC3 CAW CAX SING Y N 2 DC3 CAV CAU SING Y N 3 DC3 CAZ CAX SING N N 4 DC3 CAX CAY DOUB Y N 5 DC3 CAU CAT DOUB Y N 6 DC3 CAY CAT SING Y N 7 DC3 CAT CAQ SING N N 8 DC3 NAR CAQ SING Y N 9 DC3 NAR NAS DOUB Y N 10 DC3 CAQ CAP DOUB Y N 11 DC3 NAS NAO SING Y N 12 DC3 CAP NAO SING Y N 13 DC3 NAO CAN SING N N 14 DC3 CAN CAL SING N N 15 DC3 CAL CAK SING N N 16 DC3 CAK CAJ SING N N 17 DC3 CAK NAM SING N N 18 DC3 CAJ CAD SING N N 19 DC3 CAC CAD DOUB Y N 20 DC3 CAC CAB SING Y N 21 DC3 FAI CAB SING N N 22 DC3 CAD CAE SING Y N 23 DC3 CAB CAA DOUB Y N 24 DC3 CAE FAG SING N N 25 DC3 CAE CAF DOUB Y N 26 DC3 CAA CAF SING Y N 27 DC3 CAA FAH SING N N 28 DC3 CAF H1 SING N N 29 DC3 CAC H2 SING N N 30 DC3 CAJ H3 SING N N 31 DC3 CAJ H4 SING N N 32 DC3 CAK H5 SING N N 33 DC3 NAM H6 SING N N 34 DC3 NAM H7 SING N N 35 DC3 CAL H9 SING N N 36 DC3 CAL H10 SING N N 37 DC3 CAN H11 SING N N 38 DC3 CAN H12 SING N N 39 DC3 CAP H13 SING N N 40 DC3 CAY H14 SING N N 41 DC3 CAZ H15 SING N N 42 DC3 CAZ H16 SING N N 43 DC3 CAZ H17 SING N N 44 DC3 CAW H18 SING N N 45 DC3 CAV H19 SING N N 46 DC3 CAU H20 SING N N 47 # 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 DC3 SMILES ACDLabs 12.01 "Fc1cc(c(F)cc1F)CC(N)CCn2nnc(c2)c3cccc(c3)C" DC3 InChI InChI 1.03 "InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1" DC3 InChIKey InChI 1.03 BNUZDHPPDRXKCH-HNNXBMFYSA-N DC3 SMILES_CANONICAL CACTVS 3.370 "Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2" DC3 SMILES CACTVS 3.370 "Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2" DC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N" DC3 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)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 DC3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine" DC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-4-[4-(3-methylphenyl)-1,2,3-triazol-1-yl]-1-[2,4,5-tris(fluoranyl)phenyl]butan-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DC3 "Create component" 2012-02-21 PDBJ DC3 "Initial release" 2013-02-22 RCSB #