data_A42 # _chem_comp.id A42 _chem_comp.name "1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 333.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A42 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 A42 C1 C1 C 0 1 Y N N -8.218 9.121 -16.584 -5.574 0.338 -0.208 C1 A42 1 A42 N2 N2 N 0 1 Y N N -8.496 10.445 -16.874 -5.550 -0.911 0.257 N2 A42 2 A42 C3 C3 C 0 1 Y N N -7.589 11.170 -17.627 -4.399 -1.492 0.519 C3 A42 3 A42 C4 C4 C 0 1 Y N N -6.368 10.579 -18.114 -3.203 -0.802 0.310 C4 A42 4 A42 N5 N5 N 0 1 Y N N -6.085 9.232 -17.819 -3.226 0.442 -0.152 N5 A42 5 A42 C6 C6 C 0 1 Y N N -7.004 8.503 -17.058 -4.379 1.027 -0.416 C6 A42 6 A42 C7 C7 C 0 1 N N N -9.141 8.395 -15.824 -6.826 0.970 -0.500 C7 A42 7 A42 N8 N8 N 0 1 N N N -9.950 7.805 -15.233 -7.819 1.471 -0.731 N8 A42 8 A42 N9 N9 N 0 1 N N N -5.461 11.317 -18.864 -1.988 -1.418 0.588 N9 A42 9 A42 C10 C10 C 0 1 N N N -4.290 10.998 -19.503 -0.832 -0.791 0.292 C10 A42 10 A42 O11 O11 O 0 1 N N N -3.893 11.746 -20.394 -0.849 0.348 -0.132 O11 A42 11 A42 N12 N12 N 0 1 N N N -3.665 9.793 -19.174 0.343 -1.428 0.467 N12 A42 12 A42 C13 C13 C 0 1 Y N N -2.307 9.407 -19.247 1.550 -0.739 0.273 C13 A42 13 A42 C14 C14 C 0 1 Y N N -1.325 10.114 -20.085 1.592 0.641 0.411 C14 A42 14 A42 C15 C15 C 0 1 Y N N 0.046 9.702 -20.145 2.781 1.320 0.220 C15 A42 15 A42 C16 C16 C 0 1 Y N N 0.526 8.564 -19.386 3.935 0.623 -0.111 C16 A42 16 A42 C17 C17 C 0 1 Y N N -0.438 7.867 -18.558 3.897 -0.756 -0.251 C17 A42 17 A42 C18 C18 C 0 1 Y N N -1.837 8.259 -18.475 2.708 -1.440 -0.054 C18 A42 18 A42 O19 O19 O 0 1 N N N -2.568 7.417 -17.602 2.671 -2.793 -0.185 O19 A42 19 A42 C20 C20 C 0 1 N N N -3.529 6.478 -18.080 3.897 -3.446 -0.521 C20 A42 20 A42 O21 O21 O 0 1 N N N 1.895 8.197 -19.479 5.103 1.293 -0.299 O21 A42 21 A42 C22 C22 C 0 1 N N N 2.222 7.015 -20.213 6.251 0.513 -0.638 C22 A42 22 A42 CL1 CL1 CL 0 0 N N N 1.121 10.620 -21.170 2.831 3.046 0.394 CL1 A42 23 A42 H3 H3 H 0 1 N N N -7.801 12.204 -17.855 -4.379 -2.504 0.896 H3 A42 24 A42 H6 H6 H 0 1 N N N -6.803 7.468 -16.823 -4.397 2.039 -0.793 H6 A42 25 A42 HN9 HN9 H 0 1 N N N -5.714 12.280 -18.957 -1.972 -2.298 0.995 HN9 A42 26 A42 HN12 HN12 H 0 0 N N N -4.281 9.085 -18.829 0.355 -2.362 0.727 HN12 A42 27 A42 H14 H14 H 0 1 N N N -1.646 10.964 -20.669 0.695 1.185 0.669 H14 A42 28 A42 H17 H17 H 0 1 N N N -0.104 7.020 -17.977 4.795 -1.298 -0.509 H17 A42 29 A42 H201 1H20 H 0 0 N N N -4.238 6.236 -17.275 4.259 -3.069 -1.478 H201 A42 30 A42 H202 2H20 H 0 0 N N N -4.075 6.913 -18.931 4.639 -3.247 0.252 H202 A42 31 A42 H203 3H20 H 0 0 N N N -3.015 5.561 -18.404 3.727 -4.520 -0.594 H203 A42 32 A42 H221 1H22 H 0 0 N N N 2.306 7.258 -21.282 6.066 -0.021 -1.570 H221 A42 33 A42 H222 2H22 H 0 0 N N N 3.180 6.613 -19.852 7.113 1.169 -0.760 H222 A42 34 A42 H223 3H22 H 0 0 N N N 1.431 6.264 -20.069 6.450 -0.205 0.158 H223 A42 35 # 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 A42 C1 C6 DOUB Y N 1 A42 C1 N2 SING Y N 2 A42 C1 C7 SING N N 3 A42 N2 C3 DOUB Y N 4 A42 C3 C4 SING Y N 5 A42 C3 H3 SING N N 6 A42 C4 N9 SING N N 7 A42 C4 N5 DOUB Y N 8 A42 N5 C6 SING Y N 9 A42 C6 H6 SING N N 10 A42 C7 N8 TRIP N N 11 A42 N9 C10 SING N N 12 A42 N9 HN9 SING N N 13 A42 C10 O11 DOUB N N 14 A42 C10 N12 SING N N 15 A42 N12 C13 SING N N 16 A42 N12 HN12 SING N N 17 A42 C13 C14 SING Y N 18 A42 C13 C18 DOUB Y N 19 A42 C14 C15 DOUB Y N 20 A42 C14 H14 SING N N 21 A42 C15 CL1 SING N N 22 A42 C15 C16 SING Y N 23 A42 C16 O21 SING N N 24 A42 C16 C17 DOUB Y N 25 A42 C17 C18 SING Y N 26 A42 C17 H17 SING N N 27 A42 C18 O19 SING N N 28 A42 O19 C20 SING N N 29 A42 C20 H201 SING N N 30 A42 C20 H202 SING N N 31 A42 C20 H203 SING N N 32 A42 O21 C22 SING N N 33 A42 C22 H221 SING N N 34 A42 C22 H222 SING N N 35 A42 C22 H223 SING N N 36 # 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 A42 SMILES ACDLabs 10.04 "N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC" A42 SMILES_CANONICAL CACTVS 3.341 "COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl" A42 SMILES CACTVS 3.341 "COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl" A42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC" A42 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC" A42 InChI InChI 1.03 "InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)" A42 InChIKey InChI 1.03 URQYPXQXSVUVRG-UHFFFAOYSA-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 A42 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea" A42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(5-chloro-2,4-dimethoxy-phenyl)-1-(5-cyanopyrazin-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 A42 "Create component" 2007-04-25 RCSB A42 "Modify descriptor" 2011-06-04 RCSB #