data_VTI # _chem_comp.id VTI _chem_comp.name "N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-28 _chem_comp.pdbx_modified_date 2013-11-08 _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 432.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VTI _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 4IVT _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 VTI CAA CAA C 0 1 N N N 17.749 19.399 -2.212 -5.634 3.146 -0.974 CAA VTI 1 VTI CAT CAT C 0 1 N N N 18.392 20.543 -1.418 -4.614 2.046 -0.828 CAT VTI 2 VTI OAC OAC O 0 1 N N N 19.579 20.593 -1.195 -3.888 1.766 -1.758 OAC VTI 3 VTI NAS NAS N 0 1 N N N 17.545 21.588 -0.914 -4.509 1.375 0.336 NAS VTI 4 VTI CAZ CAZ C 0 1 Y N N 18.073 22.729 -0.151 -3.618 0.300 0.446 CAZ VTI 5 VTI CAY CAY C 0 1 Y N N 18.015 22.749 1.239 -2.845 0.151 1.590 CAY VTI 6 VTI CAN CAN C 0 1 Y N N 18.494 23.839 1.941 -1.967 -0.911 1.696 CAN VTI 7 VTI CLF CLF CL 0 0 N N N 17.394 21.419 2.015 -2.980 1.299 2.886 CLF VTI 8 VTI CAX CAX C 0 1 Y N N 18.602 23.803 -0.809 -3.510 -0.623 -0.587 CAX VTI 9 VTI CLE CLE CL 0 0 N N N 18.687 23.779 -2.558 -4.478 -0.445 -2.016 CLE VTI 10 VTI CAM CAM C 0 1 Y N N 19.083 24.888 -0.143 -2.630 -1.683 -0.474 CAM VTI 11 VTI CAW CAW C 0 1 Y N N 19.011 24.922 1.245 -1.858 -1.825 0.664 CAW VTI 12 VTI CAO CAO C 0 1 N N N 19.608 26.177 1.966 -0.899 -2.982 0.783 CAO VTI 13 VTI NAQ NAQ N 0 1 N N N 21.040 25.983 1.961 0.405 -2.592 0.243 NAQ VTI 14 VTI CAU CAU C 0 1 N N N 21.828 26.057 3.131 1.446 -3.491 0.244 CAU VTI 15 VTI NAB NAB N 0 1 N N N 21.325 26.343 4.304 1.242 -4.723 0.612 NAB VTI 16 VTI NAR NAR N 0 1 N N N 23.243 25.825 3.063 2.708 -3.086 -0.146 NAR VTI 17 VTI C C C 0 1 N N N 23.907 25.505 1.852 2.949 -1.786 -0.404 C VTI 18 VTI O O O 0 1 N N N 23.308 25.416 0.803 2.090 -0.956 -0.194 O VTI 19 VTI CA CA C 0 1 N N N 25.412 25.288 1.969 4.288 -1.362 -0.952 CA VTI 20 VTI N N N 0 1 Y N N 26.109 25.234 0.779 4.299 0.090 -1.144 N VTI 21 VTI CBB CBB C 0 1 Y N N 26.146 24.116 -0.045 4.598 1.015 -0.169 CBB VTI 22 VTI CAJ CAJ C 0 1 Y N N 25.544 22.836 0.090 4.951 0.912 1.173 CAJ VTI 23 VTI CAH CAH C 0 1 Y N N 25.756 21.843 -0.930 5.196 2.053 1.906 CAH VTI 24 VTI CAG CAG C 0 1 Y N N 26.529 22.147 -2.025 5.093 3.307 1.319 CAG VTI 25 VTI CAI CAI C 0 1 Y N N 27.119 23.421 -2.152 4.747 3.431 0.003 CAI VTI 26 VTI CBA CBA C 0 1 Y N N 26.910 24.415 -1.129 4.496 2.288 -0.758 CBA VTI 27 VTI CAK CAK C 0 1 Y N N 27.358 25.787 -0.954 4.113 2.058 -2.154 CAK VTI 28 VTI CAL CAL C 0 1 Y N N 26.822 26.234 0.253 4.019 0.730 -2.321 CAL VTI 29 VTI H1 H1 H 0 1 N N N 18.526 18.682 -2.518 -5.571 3.569 -1.977 H1 VTI 30 VTI H2 H2 H 0 1 N N N 17.006 18.888 -1.582 -6.633 2.739 -0.814 H2 VTI 31 VTI H3 H3 H 0 1 N N N 17.254 19.806 -3.106 -5.437 3.925 -0.238 H3 VTI 32 VTI H4 H4 H 0 1 N N N 16.562 21.538 -1.088 -5.050 1.637 1.097 H4 VTI 33 VTI H5 H5 H 0 1 N N N 18.466 23.848 3.021 -1.365 -1.027 2.585 H5 VTI 34 VTI H6 H6 H 0 1 N N N 19.516 25.714 -0.687 -2.545 -2.401 -1.276 H6 VTI 35 VTI H7 H7 H 0 1 N N N 19.343 27.095 1.421 -0.791 -3.258 1.832 H7 VTI 36 VTI H8 H8 H 0 1 N N N 19.233 26.242 2.998 -1.286 -3.833 0.222 H8 VTI 37 VTI H9 H9 H 0 1 N N N 21.493 25.788 1.091 0.535 -1.701 -0.116 H9 VTI 38 VTI H10 H10 H 0 1 N N N 22.025 26.361 5.018 1.957 -5.374 0.544 H10 VTI 39 VTI H11 H11 H 0 1 N N N 23.782 25.892 3.903 3.420 -3.739 -0.235 H11 VTI 40 VTI H12 H12 H 0 1 N N N 25.575 24.338 2.498 5.073 -1.641 -0.250 H12 VTI 41 VTI H13 H13 H 0 1 N N N 25.826 26.115 2.565 4.462 -1.856 -1.908 H13 VTI 42 VTI H14 H14 H 0 1 N N N 24.932 22.610 0.951 5.033 -0.059 1.638 H14 VTI 43 VTI H15 H15 H 0 1 N N N 25.310 20.864 -0.835 5.470 1.971 2.947 H15 VTI 44 VTI H16 H16 H 0 1 N N N 26.686 21.405 -2.794 5.288 4.191 1.908 H16 VTI 45 VTI H17 H17 H 0 1 N N N 27.727 23.652 -3.014 4.668 4.410 -0.446 H17 VTI 46 VTI H18 H18 H 0 1 N N N 27.985 26.351 -1.629 3.944 2.814 -2.906 H18 VTI 47 VTI H19 H19 H 0 1 N N N 26.959 27.214 0.686 3.753 0.239 -3.245 H19 VTI 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 VTI CLE CAX SING N N 1 VTI CAA CAT SING N N 2 VTI CAI CAG SING Y N 3 VTI CAI CBA DOUB Y N 4 VTI CAG CAH DOUB Y N 5 VTI CAT OAC DOUB N N 6 VTI CAT NAS SING N N 7 VTI CBA CAK SING Y N 8 VTI CBA CBB SING Y N 9 VTI CAK CAL DOUB Y N 10 VTI CAH CAJ SING Y N 11 VTI NAS CAZ SING N N 12 VTI CAX CAZ DOUB Y N 13 VTI CAX CAM SING Y N 14 VTI CAZ CAY SING Y N 15 VTI CAM CAW DOUB Y N 16 VTI CBB CAJ DOUB Y N 17 VTI CBB N SING Y N 18 VTI CAL N SING Y N 19 VTI N CA SING N N 20 VTI O C DOUB N N 21 VTI CAY CAN DOUB Y N 22 VTI CAY CLF SING N N 23 VTI CAW CAN SING Y N 24 VTI CAW CAO SING N N 25 VTI C CA SING N N 26 VTI C NAR SING N N 27 VTI NAQ CAO SING N N 28 VTI NAQ CAU SING N N 29 VTI NAR CAU SING N N 30 VTI CAU NAB DOUB N N 31 VTI CAA H1 SING N N 32 VTI CAA H2 SING N N 33 VTI CAA H3 SING N N 34 VTI NAS H4 SING N N 35 VTI CAN H5 SING N N 36 VTI CAM H6 SING N N 37 VTI CAO H7 SING N N 38 VTI CAO H8 SING N N 39 VTI NAQ H9 SING N N 40 VTI NAB H10 SING N N 41 VTI NAR H11 SING N N 42 VTI CA H12 SING N N 43 VTI CA H13 SING N N 44 VTI CAJ H14 SING N N 45 VTI CAH H15 SING N N 46 VTI CAG H16 SING N N 47 VTI CAI H17 SING N N 48 VTI CAK H18 SING N N 49 VTI CAL H19 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 VTI SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2ccccc2cc3" VTI InChI InChI 1.03 "InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)" VTI InChIKey InChI 1.03 PTYGSLKLIDGJBA-UHFFFAOYSA-N VTI SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl" VTI SMILES CACTVS 3.370 "CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl" VTI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cccc3" VTI SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cccc3)Cl" # 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 VTI "SYSTEMATIC NAME" ACDLabs 12.01 "N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide" VTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-indol-1-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VTI "Create component" 2013-01-28 PDBJ VTI "Initial release" 2013-11-13 RCSB #