data_4VC # _chem_comp.id 4VC _chem_comp.name "1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-05 _chem_comp.pdbx_modified_date 2015-07-31 _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 261.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VC _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 5BVK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4VC C2 C1 C 0 1 Y N N 27.613 29.584 35.771 3.486 -0.703 0.086 C2 4VC 1 4VC C3 C2 C 0 1 Y N N 27.963 28.612 34.851 4.794 -0.259 0.028 C3 4VC 2 4VC C5 C3 C 0 1 Y N N 26.457 29.580 33.263 4.035 2.011 0.145 C5 4VC 3 4VC C6 C4 C 0 1 Y N N 26.105 30.554 34.182 2.725 1.575 0.197 C6 4VC 4 4VC C7 C5 C 0 1 Y N N 26.680 30.568 35.449 2.446 0.215 0.168 C7 4VC 5 4VC C12 C6 C 0 1 N N N 23.973 33.633 38.262 -2.247 1.068 -0.488 C12 4VC 6 4VC C13 C7 C 0 1 Y N N 24.041 35.137 38.154 -3.573 0.412 -0.200 C13 4VC 7 4VC C14 C8 C 0 1 Y N N 25.247 35.794 37.964 -4.163 -0.419 -1.140 C14 4VC 8 4VC C15 C9 C 0 1 Y N N 25.252 37.166 37.872 -5.380 -1.006 -0.830 C15 4VC 9 4VC C16 C10 C 0 1 Y N N 24.068 37.856 37.969 -5.962 -0.743 0.396 C16 4VC 10 4VC CL1 CL1 CL 0 0 N N N 28.363 29.552 37.336 3.143 -2.404 0.048 CL1 4VC 11 4VC C4 C11 C 0 1 Y N N 27.382 28.613 33.597 5.067 1.096 0.057 C4 4VC 12 4VC N8 N1 N 0 1 N N N 26.366 31.535 36.436 1.120 -0.230 0.221 N8 4VC 13 4VC C9 C12 C 0 1 N N N 25.191 32.226 36.635 0.121 0.575 -0.193 C9 4VC 14 4VC O10 O1 O 0 1 N N N 24.244 32.179 35.848 0.378 1.647 -0.707 O10 4VC 15 4VC N11 N2 N 0 1 N N N 25.167 32.961 37.769 -1.162 0.193 -0.038 N11 4VC 16 4VC N17 N3 N 0 1 Y N N 22.895 37.242 38.152 -5.372 0.054 1.265 N17 4VC 17 4VC C18 C13 C 0 1 Y N N 22.891 35.906 38.241 -4.214 0.628 1.005 C18 4VC 18 4VC H19 H1 H 0 1 N N N 28.688 27.855 35.112 5.602 -0.971 -0.041 H19 4VC 19 4VC H21 H2 H 0 1 N N N 26.006 29.577 32.282 4.252 3.069 0.168 H21 4VC 20 4VC H22 H3 H 0 1 N N N 25.379 31.308 33.914 1.919 2.291 0.265 H22 4VC 21 4VC H25 H4 H 0 1 N N N 23.109 33.281 37.679 -2.152 1.242 -1.559 H25 4VC 22 4VC H26 H5 H 0 1 N N N 23.835 33.366 39.320 -2.190 2.019 0.042 H26 4VC 23 4VC H27 H6 H 0 1 N N N 26.169 35.236 37.889 -3.685 -0.606 -2.090 H27 4VC 24 4VC H28 H7 H 0 1 N N N 26.180 37.698 37.724 -5.869 -1.659 -1.538 H28 4VC 25 4VC H29 H8 H 0 1 N N N 24.086 38.933 37.895 -6.910 -1.196 0.645 H29 4VC 26 4VC H20 H9 H 0 1 N N N 27.653 27.855 32.877 6.090 1.441 0.017 H20 4VC 27 4VC H23 H10 H 0 1 N N N 27.102 31.746 37.079 0.919 -1.118 0.555 H23 4VC 28 4VC H24 H11 H 0 1 N N N 26.012 33.048 38.296 -1.366 -0.662 0.373 H24 4VC 29 4VC H30 H12 H 0 1 N N N 21.946 35.403 38.388 -3.758 1.271 1.744 H30 4VC 30 # 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 4VC C5 C4 DOUB Y N 1 4VC C5 C6 SING Y N 2 4VC C4 C3 SING Y N 3 4VC C6 C7 DOUB Y N 4 4VC C3 C2 DOUB Y N 5 4VC C7 C2 SING Y N 6 4VC C7 N8 SING N N 7 4VC C2 CL1 SING N N 8 4VC O10 C9 DOUB N N 9 4VC N8 C9 SING N N 10 4VC C9 N11 SING N N 11 4VC N11 C12 SING N N 12 4VC C15 C14 DOUB Y N 13 4VC C15 C16 SING Y N 14 4VC C14 C13 SING Y N 15 4VC C16 N17 DOUB Y N 16 4VC N17 C18 SING Y N 17 4VC C13 C18 DOUB Y N 18 4VC C13 C12 SING N N 19 4VC C3 H19 SING N N 20 4VC C5 H21 SING N N 21 4VC C6 H22 SING N N 22 4VC C12 H25 SING N N 23 4VC C12 H26 SING N N 24 4VC C14 H27 SING N N 25 4VC C15 H28 SING N N 26 4VC C16 H29 SING N N 27 4VC C4 H20 SING N N 28 4VC N8 H23 SING N N 29 4VC N11 H24 SING N N 30 4VC C18 H30 SING N N 31 # 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 4VC SMILES ACDLabs 12.01 "c1(Cl)ccccc1NC(NCc2cnccc2)=O" 4VC InChI InChI 1.03 "InChI=1S/C13H12ClN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)" 4VC InChIKey InChI 1.03 BYPMLXJTXCLBOI-UHFFFAOYSA-N 4VC SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1NC(=O)NCc2cccnc2" 4VC SMILES CACTVS 3.385 "Clc1ccccc1NC(=O)NCc2cccnc2" 4VC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)NC(=O)NCc2cccnc2)Cl" 4VC SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)NC(=O)NCc2cccnc2)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 4VC "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea" 4VC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)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 4VC "Create component" 2015-06-05 EBI 4VC "Initial release" 2015-08-05 RCSB #