data_D1C # _chem_comp.id D1C _chem_comp.name "4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 F3 N4 O4 S2" _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 452.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1C _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 4DSA _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 D1C FAS FAS F 0 1 N N N 11.531 -3.228 -16.912 5.917 -1.399 1.216 FAS D1C 1 D1C CAQ CAQ C 0 1 Y N N 10.966 -2.059 -17.372 6.062 -0.155 0.708 CAQ D1C 2 D1C CAR CAR C 0 1 Y N N 10.653 -1.036 -16.492 7.303 0.272 0.266 CAR D1C 3 D1C CAM CAM C 0 1 Y N N 10.101 0.136 -17.006 7.451 1.546 -0.254 CAM D1C 4 D1C FAT FAT F 0 1 N N N 9.759 1.165 -16.256 8.661 1.963 -0.686 FAT D1C 5 D1C CAN CAN C 0 1 Y N N 9.864 0.279 -18.345 6.357 2.393 -0.332 CAN D1C 6 D1C FAU FAU F 0 1 N N N 9.355 1.392 -18.712 6.500 3.637 -0.840 FAU D1C 7 D1C CAO CAO C 0 1 Y N N 10.166 -0.734 -19.233 5.117 1.964 0.111 CAO D1C 8 D1C CAP CAP C 0 1 Y N N 10.724 -1.894 -18.729 4.969 0.690 0.624 CAP D1C 9 D1C CAV CAV C 0 1 N N N 11.053 -2.905 -19.604 3.619 0.225 1.105 CAV D1C 10 D1C CAW CAW C 0 1 N N R 12.537 -2.827 -20.025 2.966 -0.646 0.029 CAW D1C 11 D1C NAY NAY N 0 1 N N N 13.468 -3.024 -18.905 3.756 -1.870 -0.156 NAY D1C 12 D1C CAX CAX C 0 1 N N N 12.720 -3.948 -20.992 1.547 -1.015 0.463 CAX D1C 13 D1C NAZ NAZ N 0 1 N N N 12.268 -5.134 -20.271 0.965 -1.944 -0.508 NAZ D1C 14 D1C SBA SBA S 0 1 N N N 12.561 -6.267 -21.056 -0.398 -2.801 -0.122 SBA D1C 15 D1C OBB OBB O 0 1 N N N 11.542 -7.344 -20.668 -0.726 -3.574 -1.268 OBB D1C 16 D1C OBC OBC O 0 1 N N N 13.954 -6.787 -20.652 -0.165 -3.371 1.159 OBC D1C 17 D1C NAL NAL N 0 1 N N N 12.508 -5.798 -22.806 -1.627 -1.707 0.071 NAL D1C 18 D1C CAA CAA C 0 1 N N N 11.168 -5.972 -23.396 -2.089 -0.916 -1.073 CAA D1C 19 D1C CAB CAB C 0 1 Y N N 11.080 -7.119 -24.211 -3.418 -0.287 -0.744 CAB D1C 20 D1C CAC CAC C 0 1 Y N N 9.840 -7.765 -24.387 -3.464 0.963 -0.156 CAC D1C 21 D1C CAD CAD C 0 1 Y N N 9.753 -8.897 -25.195 -4.684 1.540 0.146 CAD D1C 22 D1C CAE CAE C 0 1 Y N N 10.917 -9.364 -25.814 -5.857 0.867 -0.140 CAE D1C 23 D1C SAH SAH S 0 1 N N N 10.857 -10.733 -26.803 -7.411 1.599 0.252 SAH D1C 24 D1C OAJ OAJ O 0 1 N N N 10.101 -11.847 -26.063 -7.192 3.002 0.303 OAJ D1C 25 D1C OAK OAK O 0 1 N N N 12.291 -11.176 -27.122 -8.368 0.992 -0.605 OAK D1C 26 D1C NAI NAI N 0 1 N N N 10.093 -10.355 -28.182 -7.799 1.131 1.792 NAI D1C 27 D1C CAF CAF C 0 1 Y N N 12.148 -8.734 -25.646 -5.811 -0.383 -0.728 CAF D1C 28 D1C CAG CAG C 0 1 Y N N 12.230 -7.607 -24.844 -4.591 -0.958 -1.036 CAG D1C 29 D1C H1 H1 H 0 1 N N N 10.832 -1.144 -15.433 8.155 -0.389 0.328 H1 D1C 30 D1C H2 H2 H 0 1 N N N 9.972 -0.624 -20.290 4.264 2.623 0.046 H2 D1C 31 D1C H3 H3 H 0 1 N N N 10.422 -2.821 -20.501 3.739 -0.357 2.019 H3 D1C 32 D1C H4 H4 H 0 1 N N N 10.870 -3.874 -19.116 2.986 1.089 1.306 H4 D1C 33 D1C H5 H5 H 0 1 N N N 12.728 -1.863 -20.520 2.927 -0.093 -0.910 H5 D1C 34 D1C H6 H6 H 0 1 N N N 13.359 -2.280 -18.246 3.808 -2.400 0.701 H6 D1C 35 D1C H7 H7 H 0 1 N N N 13.272 -3.897 -18.458 3.383 -2.431 -0.907 H7 D1C 36 D1C H9 H9 H 0 1 N N N 13.778 -4.046 -21.277 1.579 -1.489 1.445 H9 D1C 37 D1C H10 H10 H 0 1 N N N 12.111 -3.786 -21.894 0.936 -0.114 0.515 H10 D1C 38 D1C H11 H11 H 0 1 N N N 11.282 -5.078 -20.112 1.378 -2.058 -1.379 H11 D1C 39 D1C H12 H12 H 0 1 N N N 13.157 -6.367 -23.311 -2.040 -1.589 0.940 H12 D1C 40 D1C H13 H13 H 0 1 N N N 10.934 -5.087 -24.006 -1.361 -0.135 -1.292 H13 D1C 41 D1C H14 H14 H 0 1 N N N 10.433 -6.061 -22.582 -2.199 -1.564 -1.942 H14 D1C 42 D1C H15 H15 H 0 1 N N N 8.957 -7.383 -23.896 -2.548 1.489 0.068 H15 D1C 43 D1C H16 H16 H 0 1 N N N 8.809 -9.402 -25.340 -4.720 2.517 0.606 H16 D1C 44 D1C H17 H17 H 0 1 N N N 9.158 -10.066 -27.977 -8.627 1.433 2.197 H17 D1C 45 D1C H18 H18 H 0 1 N N N 10.579 -9.610 -28.639 -7.198 0.554 2.290 H18 D1C 46 D1C H19 H19 H 0 1 N N N 13.030 -9.120 -26.136 -6.727 -0.909 -0.951 H19 D1C 47 D1C H20 H20 H 0 1 N N N 13.177 -7.107 -24.708 -4.555 -1.934 -1.495 H20 D1C 48 # 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 D1C NAI SAH SING N N 1 D1C OAK SAH DOUB N N 2 D1C SAH OAJ DOUB N N 3 D1C SAH CAE SING N N 4 D1C CAE CAF DOUB Y N 5 D1C CAE CAD SING Y N 6 D1C CAF CAG SING Y N 7 D1C CAD CAC DOUB Y N 8 D1C CAG CAB DOUB Y N 9 D1C CAC CAB SING Y N 10 D1C CAB CAA SING N N 11 D1C CAA NAL SING N N 12 D1C NAL SBA SING N N 13 D1C SBA OBB DOUB N N 14 D1C SBA OBC DOUB N N 15 D1C SBA NAZ SING N N 16 D1C CAX NAZ SING N N 17 D1C CAX CAW SING N N 18 D1C CAW CAV SING N N 19 D1C CAW NAY SING N N 20 D1C CAV CAP SING N N 21 D1C CAO CAP DOUB Y N 22 D1C CAO CAN SING Y N 23 D1C CAP CAQ SING Y N 24 D1C FAU CAN SING N N 25 D1C CAN CAM DOUB Y N 26 D1C CAQ FAS SING N N 27 D1C CAQ CAR DOUB Y N 28 D1C CAM CAR SING Y N 29 D1C CAM FAT SING N N 30 D1C CAR H1 SING N N 31 D1C CAO H2 SING N N 32 D1C CAV H3 SING N N 33 D1C CAV H4 SING N N 34 D1C CAW H5 SING N N 35 D1C NAY H6 SING N N 36 D1C NAY H7 SING N N 37 D1C CAX H9 SING N N 38 D1C CAX H10 SING N N 39 D1C NAZ H11 SING N N 40 D1C NAL H12 SING N N 41 D1C CAA H13 SING N N 42 D1C CAA H14 SING N N 43 D1C CAC H15 SING N N 44 D1C CAD H16 SING N N 45 D1C NAI H17 SING N N 46 D1C NAI H18 SING N N 47 D1C CAF H19 SING N N 48 D1C CAG H20 SING N N 49 # 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 D1C SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc2cc(F)c(F)cc2F" D1C InChI InChI 1.03 "InChI=1S/C16H19F3N4O4S2/c17-14-7-16(19)15(18)6-11(14)5-12(20)9-23-29(26,27)22-8-10-1-3-13(4-2-10)28(21,24)25/h1-4,6-7,12,22-23H,5,8-9,20H2,(H2,21,24,25)/t12-/m1/s1" D1C InChIKey InChI 1.03 DJEOZKIXGQHLQG-GFCCVEGCSA-N D1C SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F" D1C SMILES CACTVS 3.370 "N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F" D1C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNS(=O)(=O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N" D1C SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F)F)N)S(=O)(=O)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 D1C "SYSTEMATIC NAME" ACDLabs 12.01 "4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide" D1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[[(2R)-2-azanyl-3-[2,4,5-tris(fluoranyl)phenyl]propyl]sulfamoylamino]methyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D1C "Create component" 2012-02-21 PDBJ D1C "Initial release" 2013-02-22 RCSB #