data_1VT # _chem_comp.id 1VT _chem_comp.name "N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-12-19 _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 469.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VT _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 4LAP _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 1VT C01 C01 C 0 1 Y N N -2.227 6.628 7.738 -2.036 1.237 0.221 C01 1VT 1 1VT C02 C02 C 0 1 N N N -1.701 6.000 8.958 -2.377 0.079 1.051 C02 1VT 2 1VT O01 O01 O 0 1 N N N -1.954 6.575 10.036 -2.419 0.191 2.263 O01 1VT 3 1VT N01 N01 N 0 1 N N N -1.036 4.816 8.821 -2.644 -1.109 0.474 N01 1VT 4 1VT C1 C1 C 0 1 N N N -0.489 4.075 9.967 -2.985 -2.266 1.304 C1 1VT 5 1VT C03 C03 C 0 1 Y N N -1.460 2.938 10.324 -3.237 -3.461 0.421 C03 1VT 6 1VT C04 C04 C 0 1 Y N N -2.705 3.233 10.894 -2.193 -4.303 0.083 C04 1VT 7 1VT C05 C05 C 0 1 Y N N -3.605 2.212 11.236 -2.424 -5.399 -0.727 C05 1VT 8 1VT C06 C06 C 0 1 Y N N -3.261 0.894 10.976 -3.698 -5.654 -1.199 C06 1VT 9 1VT C07 C07 C 0 1 Y N N -2.028 0.579 10.401 -4.741 -4.812 -0.861 C07 1VT 10 1VT C08 C08 C 0 1 Y N N -1.120 1.595 10.090 -4.512 -3.720 -0.046 C08 1VT 11 1VT C09 C09 C 0 1 Y N N -3.211 6.069 7.033 -0.756 1.556 -0.145 C09 1VT 12 1VT N N N 0 1 N N N -3.831 4.869 7.238 0.368 0.832 0.220 N 1VT 13 1VT C10 C10 C 0 1 N N N -3.875 3.782 6.414 1.588 1.229 -0.192 C10 1VT 14 1VT O O O 0 1 N N N -3.299 3.774 5.296 1.703 2.219 -0.882 O 1VT 15 1VT C11 C11 C 0 1 N N N -4.648 2.579 6.752 2.811 0.442 0.205 C11 1VT 16 1VT C2 C2 C 0 1 N N N -3.675 1.408 6.784 4.057 1.101 -0.389 C2 1VT 17 1VT N23 N23 N 0 1 N N N -4.430 0.175 7.058 5.248 0.334 -0.002 N23 1VT 18 1VT C25 C25 C 0 1 N N N -5.231 -0.142 5.859 6.467 0.938 -0.557 C25 1VT 19 1VT C12 C12 C 0 1 Y N N -6.421 -1.058 6.064 7.666 0.126 -0.140 C12 1VT 20 1VT C13 C13 C 0 1 Y N N -6.448 -2.103 6.990 8.102 -0.919 -0.932 C13 1VT 21 1VT C14 C14 C 0 1 Y N N -7.609 -2.874 7.089 9.201 -1.665 -0.549 C14 1VT 22 1VT C15 C15 C 0 1 Y N N -8.716 -2.622 6.271 9.865 -1.365 0.626 C15 1VT 23 1VT C16 C16 C 0 1 Y N N -8.680 -1.566 5.352 9.428 -0.319 1.418 C16 1VT 24 1VT C17 C17 C 0 1 Y N N -7.529 -0.789 5.253 8.332 0.429 1.033 C17 1VT 25 1VT S S S 0 1 Y N N -3.706 7.066 5.638 -0.729 2.961 -1.108 S 1VT 26 1VT C18 C18 C 0 1 Y N N -2.507 8.297 6.094 -2.472 3.146 -1.034 C18 1VT 27 1VT C19 C19 C 0 1 Y N N -1.831 7.941 7.193 -3.021 2.166 -0.307 C19 1VT 28 1VT C20 C20 C 0 1 Y N N -0.772 8.820 7.795 -4.478 2.046 -0.059 C20 1VT 29 1VT C21 C21 C 0 1 Y N N -1.015 10.194 7.972 -5.202 3.145 0.401 C21 1VT 30 1VT C22 C22 C 0 1 Y N N -0.025 10.994 8.536 -6.557 3.027 0.631 C22 1VT 31 1VT C23 C23 C 0 1 Y N N 1.210 10.446 8.886 -7.198 1.822 0.405 C23 1VT 32 1VT C24 C24 C 0 1 Y N N 1.445 9.080 8.706 -6.485 0.728 -0.051 C24 1VT 33 1VT C C C 0 1 Y N N 0.458 8.263 8.151 -5.130 0.836 -0.290 C 1VT 34 1VT H1 H1 H 0 1 N N N -0.916 4.437 7.903 -2.611 -1.197 -0.492 H1 1VT 35 1VT H2 H2 H 0 1 N N N 0.493 3.655 9.702 -2.160 -2.483 1.982 H2 1VT 36 1VT H3 H3 H 0 1 N N N -0.378 4.752 10.827 -3.882 -2.047 1.883 H3 1VT 37 1VT H4 H4 H 0 1 N N N -2.977 4.263 11.073 -1.198 -4.103 0.451 H4 1VT 38 1VT H5 H5 H 0 1 N N N -4.553 2.450 11.696 -1.608 -6.056 -0.992 H5 1VT 39 1VT H6 H6 H 0 1 N N N -3.954 0.103 11.221 -3.878 -6.510 -1.832 H6 1VT 40 1VT H7 H7 H 0 1 N N N -1.776 -0.451 10.196 -5.736 -5.011 -1.230 H7 1VT 41 1VT H8 H8 H 0 1 N N N -0.156 1.348 9.670 -5.328 -3.065 0.221 H8 1VT 42 1VT H9 H9 H 0 1 N N N -4.317 4.775 8.107 0.277 0.040 0.773 H9 1VT 43 1VT H10 H10 H 0 1 N N N -5.122 2.701 7.737 2.893 0.422 1.292 H10 1VT 44 1VT H11 H11 H 0 1 N N N -5.423 2.404 5.991 2.724 -0.578 -0.171 H11 1VT 45 1VT H12 H12 H 0 1 N N N -3.167 1.323 5.812 3.974 1.120 -1.476 H12 1VT 46 1VT H13 H13 H 0 1 N N N -2.928 1.569 7.576 4.143 2.120 -0.013 H13 1VT 47 1VT H14 H14 H 0 1 N N N -5.034 0.314 7.843 5.164 -0.632 -0.284 H14 1VT 48 1VT H16 H16 H 0 1 N N N -4.563 -0.620 5.128 6.401 0.957 -1.645 H16 1VT 49 1VT H17 H17 H 0 1 N N N -5.606 0.807 5.447 6.570 1.957 -0.182 H17 1VT 50 1VT H18 H18 H 0 1 N N N -5.592 -2.310 7.615 7.583 -1.154 -1.850 H18 1VT 51 1VT H19 H19 H 0 1 N N N -7.653 -3.678 7.809 9.542 -2.482 -1.168 H19 1VT 52 1VT H20 H20 H 0 1 N N N -9.597 -3.241 6.348 10.723 -1.947 0.925 H20 1VT 53 1VT H21 H21 H 0 1 N N N -9.536 -1.357 4.727 9.946 -0.085 2.336 H21 1VT 54 1VT H22 H22 H 0 1 N N N -7.491 0.026 4.546 7.991 1.246 1.652 H22 1VT 55 1VT H23 H23 H 0 1 N N N -2.344 9.217 5.552 -3.026 3.940 -1.512 H23 1VT 56 1VT H24 H24 H 0 1 N N N -1.960 10.624 7.674 -4.703 4.086 0.578 H24 1VT 57 1VT H25 H25 H 0 1 N N N -0.214 12.044 8.704 -7.119 3.878 0.987 H25 1VT 58 1VT H26 H26 H 0 1 N N N 1.984 11.078 9.296 -8.259 1.735 0.586 H26 1VT 59 1VT H27 H27 H 0 1 N N N 2.394 8.655 8.997 -6.990 -0.210 -0.225 H27 1VT 60 1VT H28 H28 H 0 1 N N N 0.644 7.210 7.998 -4.575 -0.018 -0.651 H28 1VT 61 # 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 1VT C17 C16 DOUB Y N 1 1VT C17 C12 SING Y N 2 1VT O C10 DOUB N N 3 1VT C16 C15 SING Y N 4 1VT S C18 SING Y N 5 1VT S C09 SING Y N 6 1VT C25 C12 SING N N 7 1VT C25 N23 SING N N 8 1VT C12 C13 DOUB Y N 9 1VT C18 C19 DOUB Y N 10 1VT C15 C14 DOUB Y N 11 1VT C10 C11 SING N N 12 1VT C10 N SING N N 13 1VT C11 C2 SING N N 14 1VT C2 N23 SING N N 15 1VT C13 C14 SING Y N 16 1VT C09 N SING N N 17 1VT C09 C01 DOUB Y N 18 1VT C19 C01 SING Y N 19 1VT C19 C20 SING N N 20 1VT C01 C02 SING N N 21 1VT C20 C21 DOUB Y N 22 1VT C20 C SING Y N 23 1VT C21 C22 SING Y N 24 1VT C C24 DOUB Y N 25 1VT C22 C23 DOUB Y N 26 1VT C24 C23 SING Y N 27 1VT N01 C02 SING N N 28 1VT N01 C1 SING N N 29 1VT C02 O01 DOUB N N 30 1VT C1 C03 SING N N 31 1VT C08 C03 DOUB Y N 32 1VT C08 C07 SING Y N 33 1VT C03 C04 SING Y N 34 1VT C07 C06 DOUB Y N 35 1VT C04 C05 DOUB Y N 36 1VT C06 C05 SING Y N 37 1VT N01 H1 SING N N 38 1VT C1 H2 SING N N 39 1VT C1 H3 SING N N 40 1VT C04 H4 SING N N 41 1VT C05 H5 SING N N 42 1VT C06 H6 SING N N 43 1VT C07 H7 SING N N 44 1VT C08 H8 SING N N 45 1VT N H9 SING N N 46 1VT C11 H10 SING N N 47 1VT C11 H11 SING N N 48 1VT C2 H12 SING N N 49 1VT C2 H13 SING N N 50 1VT N23 H14 SING N N 51 1VT C25 H16 SING N N 52 1VT C25 H17 SING N N 53 1VT C13 H18 SING N N 54 1VT C14 H19 SING N N 55 1VT C15 H20 SING N N 56 1VT C16 H21 SING N N 57 1VT C17 H22 SING N N 58 1VT C18 H23 SING N N 59 1VT C21 H24 SING N N 60 1VT C22 H25 SING N N 61 1VT C23 H26 SING N N 62 1VT C24 H27 SING N N 63 1VT C H28 SING N N 64 # 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 1VT SMILES ACDLabs 12.01 "O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4" 1VT InChI InChI 1.03 "InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)" 1VT InChIKey InChI 1.03 WYXRECOQBJBCCU-UHFFFAOYSA-N 1VT SMILES_CANONICAL CACTVS 3.385 "O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" 1VT SMILES CACTVS 3.385 "O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" 1VT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4" 1VT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4" # 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 1VT "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide" 1VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-phenyl-N-(phenylmethyl)-2-[3-[(phenylmethyl)amino]propanoylamino]thiophene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VT "Create component" 2013-06-24 RCSB 1VT "Initial release" 2014-12-24 RCSB #