data_57V # _chem_comp.id 57V _chem_comp.name "1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-13 _chem_comp.pdbx_modified_date 2015-11-20 _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 339.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57V _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 5D6Q _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 57V O O1 O 0 1 N N N -15.525 -16.205 -30.215 2.980 -1.279 0.004 O 57V 1 57V C1 C1 C 0 1 N N N -19.368 -16.309 -31.265 7.113 -1.985 0.001 C1 57V 2 57V C8 C2 C 0 1 Y N N -9.410 -21.439 -32.898 -2.300 -2.502 0.029 C8 57V 3 57V C7 C3 C 0 1 N N N -10.639 -20.558 -32.593 -1.156 -1.575 0.016 C7 57V 4 57V C6 C4 C 0 1 N N N -10.405 -19.450 -31.864 -1.367 -0.245 0.001 C6 57V 5 57V C5 C5 C 0 1 Y N N -11.519 -18.564 -31.442 -0.227 0.679 -0.013 C5 57V 6 57V C4 C6 C 0 1 Y N N -13.648 -17.731 -31.433 1.957 1.169 -0.022 C4 57V 7 57V C3 C7 C 0 1 N N N -15.822 -16.823 -31.232 3.770 -0.356 -0.009 C3 57V 8 57V C2 C8 C 0 1 N N N -17.973 -15.626 -31.389 5.583 -1.984 0.005 C2 57V 9 57V N1 N1 N 0 1 N N N -16.933 -16.602 -31.847 5.095 -0.603 -0.010 N1 57V 10 57V C9 C9 C 0 1 Y N N -8.085 -20.978 -32.734 -2.095 -3.889 0.045 C9 57V 11 57V C10 C10 C 0 1 Y N N -7.048 -21.907 -32.989 -3.204 -4.716 0.057 C10 57V 12 57V C14 C11 C 0 1 Y N N -10.174 -17.237 -29.579 -1.652 2.777 -0.033 C14 57V 13 57V N2 N2 N 0 1 N N N -14.956 -17.661 -31.876 3.322 0.915 -0.023 N2 57V 14 57V C13 C12 C 0 1 Y N N -11.364 -17.529 -30.393 -0.378 2.049 -0.028 C13 57V 15 57V C12 C13 C 0 1 Y N N -9.656 -22.738 -33.278 -3.611 -2.015 0.033 C12 57V 16 57V C11 C14 C 0 1 Y N N -7.416 -23.181 -33.408 -4.468 -4.153 0.054 C11 57V 17 57V S S1 S 0 1 Y N N -12.931 -16.785 -30.195 1.229 2.772 -0.039 S 57V 18 57V N5 N3 N 0 1 Y N N -9.923 -16.009 -29.105 -1.905 3.976 0.590 N5 57V 19 57V C17 C15 C 0 1 Y N N -8.751 -16.102 -28.392 -3.201 4.328 0.348 C17 57V 20 57V C16 C16 C 0 1 Y N N -8.332 -17.398 -28.376 -3.775 3.374 -0.417 C16 57V 21 57V C15 C17 C 0 1 Y N N -9.261 -18.149 -29.074 -2.811 2.386 -0.668 C15 57V 22 57V N3 N4 N 0 1 Y N N -12.815 -18.664 -32.004 1.033 0.263 -0.005 N3 57V 23 57V N4 N5 N 0 1 Y N N -8.680 -23.567 -33.577 -4.633 -2.844 0.051 N4 57V 24 57V H1 H1 H 0 1 N N N -20.110 -15.570 -30.928 7.475 -3.013 0.012 H1 57V 25 57V H2 H2 H 0 1 N N N -19.668 -16.709 -32.245 7.474 -1.482 -0.896 H2 57V 26 57V H3 H3 H 0 1 N N N -19.311 -17.130 -30.535 7.478 -1.461 0.884 H3 57V 27 57V H4 H4 H 0 1 N N N -11.628 -20.814 -32.943 -0.148 -1.962 0.018 H4 57V 28 57V H5 H5 H 0 1 N N N -9.392 -19.202 -31.582 -2.376 0.142 -0.001 H5 57V 29 57V H6 H6 H 0 1 N N N -17.681 -15.224 -30.407 5.217 -2.508 -0.878 H6 57V 30 57V H7 H7 H 0 1 N N N -18.039 -14.804 -32.117 5.221 -2.487 0.902 H7 57V 31 57V H8 H8 H 0 1 N N N -17.113 -17.116 -32.686 5.726 0.134 -0.020 H8 57V 32 57V H9 H9 H 0 1 N N N -7.873 -19.964 -32.428 -1.097 -4.302 0.046 H9 57V 33 57V H10 H10 H 0 1 N N N -6.010 -21.637 -32.863 -3.084 -5.789 0.068 H10 57V 34 57V H11 H11 H 0 1 N N N -15.262 -18.213 -32.652 3.952 1.652 -0.033 H11 57V 35 57V H12 H12 H 0 1 N N N -10.677 -23.086 -33.332 -3.786 -0.949 0.021 H12 57V 36 57V H13 H13 H 0 1 N N N -6.633 -23.898 -33.608 -5.335 -4.797 0.063 H13 57V 37 57V H14 H14 H 0 1 N N N -10.478 -15.188 -29.242 -1.268 4.486 1.115 H14 57V 38 57V H15 H15 H 0 1 N N N -8.242 -15.276 -27.918 -3.687 5.222 0.709 H15 57V 39 57V H16 H16 H 0 1 N N N -7.436 -17.772 -27.903 -4.794 3.373 -0.774 H16 57V 40 57V H17 H17 H 0 1 N N N -9.272 -19.222 -29.199 -2.950 1.487 -1.250 H17 57V 41 # 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 57V N4 C11 DOUB Y N 1 57V N4 C12 SING Y N 2 57V C11 C10 SING Y N 3 57V C12 C8 DOUB Y N 4 57V C10 C9 DOUB Y N 5 57V C8 C9 SING Y N 6 57V C8 C7 SING N N 7 57V C7 C6 DOUB N E 8 57V N3 C5 SING Y N 9 57V N3 C4 DOUB Y N 10 57V N2 C4 SING N N 11 57V N2 C3 SING N N 12 57V C6 C5 SING N N 13 57V N1 C2 SING N N 14 57V N1 C3 SING N N 15 57V C5 C13 DOUB Y N 16 57V C4 S SING Y N 17 57V C2 C1 SING N N 18 57V C3 O DOUB N N 19 57V C13 S SING Y N 20 57V C13 C14 SING N N 21 57V C14 N5 SING Y N 22 57V C14 C15 DOUB Y N 23 57V N5 C17 SING Y N 24 57V C15 C16 SING Y N 25 57V C17 C16 DOUB Y N 26 57V C1 H1 SING N N 27 57V C1 H2 SING N N 28 57V C1 H3 SING N N 29 57V C7 H4 SING N N 30 57V C6 H5 SING N N 31 57V C2 H6 SING N N 32 57V C2 H7 SING N N 33 57V N1 H8 SING N N 34 57V C9 H9 SING N N 35 57V C10 H10 SING N N 36 57V N2 H11 SING N N 37 57V C12 H12 SING N N 38 57V C11 H13 SING N N 39 57V N5 H14 SING N N 40 57V C17 H15 SING N N 41 57V C16 H16 SING N N 42 57V C15 H17 SING N N 43 # 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 57V SMILES ACDLabs 12.01 "O=C(NCC)Nc2sc(c(\C=C\c1cccnc1)n2)c3nccc3" 57V InChI InChI 1.03 "InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+" 57V InChIKey InChI 1.03 KXSSNSOHTLLWNT-BQYQJAHWSA-N 57V SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3cccnc3)n1" 57V SMILES CACTVS 3.385 "CCNC(=O)Nc1sc(c2[nH]ccc2)c(C=Cc3cccnc3)n1" 57V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C=C/c3cccnc3" 57V SMILES "OpenEye OEToolkits" 1.9.2 "CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)C=Cc3cccnc3" # 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 57V "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea" 57V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-ethyl-3-[4-[(E)-2-pyridin-3-ylethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 57V "Create component" 2015-08-13 RCSB 57V "Initial release" 2015-11-25 RCSB #