data_H1K # _chem_comp.id H1K _chem_comp.name "1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _chem_comp.pdbx_modified_date 2012-08-17 _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 308.720 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1K _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 4FT3 _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 H1K O1 O1 O 0 1 N N N 16.800 -1.609 8.879 1.399 -0.484 -0.409 O1 H1K 1 H1K C4 C4 C 0 1 N N N 16.213 -2.591 9.188 1.485 0.632 0.064 C4 H1K 2 H1K N2 N2 N 0 1 N N N 14.779 -2.605 9.279 2.697 1.176 0.292 N2 H1K 3 H1K C5 C5 C 0 1 Y N N 14.004 -3.121 10.371 3.850 0.421 0.083 C5 H1K 4 H1K C8 C8 C 0 1 Y N N 14.191 -4.384 11.057 5.096 0.944 0.417 C8 H1K 5 H1K N4 N4 N 0 1 Y N N 13.308 -4.786 12.017 6.186 0.226 0.218 N4 H1K 6 H1K C7 C7 C 0 1 Y N N 12.248 -3.994 12.331 6.094 -0.989 -0.297 C7 H1K 7 H1K C6 C6 C 0 1 Y N N 12.102 -2.784 11.673 4.858 -1.511 -0.629 C6 H1K 8 H1K N3 N3 N 0 1 Y N N 12.959 -2.355 10.743 3.762 -0.800 -0.428 N3 H1K 9 H1K N1 N1 N 0 1 N N N 16.828 -3.811 9.349 0.368 1.328 0.356 N1 H1K 10 H1K C3 C3 C 0 1 Y N N 18.210 -4.076 9.384 -0.891 0.722 0.226 C3 H1K 11 H1K C2 C2 C 0 1 Y N N 19.182 -3.412 8.651 -1.009 -0.658 0.307 C2 H1K 12 H1K C9 C9 C 0 1 Y N N 18.536 -5.189 10.185 -2.023 1.505 0.021 C9 H1K 13 H1K O2 O2 O 0 1 N N N 17.454 -5.726 10.944 -1.911 2.859 -0.055 O2 H1K 14 H1K C10 C10 C 0 1 N N N 17.563 -6.987 11.637 -3.115 3.599 -0.267 C10 H1K 15 H1K C11 C11 C 0 1 Y N N 19.827 -5.682 10.229 -3.265 0.905 -0.107 C11 H1K 16 H1K C12 C12 C 0 1 Y N N 20.832 -5.028 9.444 -3.378 -0.475 -0.031 C12 H1K 17 H1K C1 C1 C 0 1 Y N N 20.479 -3.896 8.688 -2.249 -1.255 0.179 C1 H1K 18 H1K CL CL CL 0 0 N N N 21.648 -3.096 7.769 -2.395 -2.981 0.281 CL H1K 19 H1K O3 O3 O 0 1 N N N 22.117 -5.557 9.372 -4.597 -1.065 -0.156 O3 H1K 20 H1K C13 C13 C 0 1 N N N 22.502 -6.631 10.245 -5.717 -0.202 -0.364 C13 H1K 21 H1K H3 H3 H 0 1 N N N 14.273 -2.218 8.508 2.767 2.093 0.600 H3 H1K 22 H1K H6 H6 H 0 1 N N N 15.034 -5.011 10.807 5.172 1.936 0.837 H6 H1K 23 H1K H5 H5 H 0 1 N N N 11.533 -4.303 13.080 6.987 -1.574 -0.459 H5 H1K 24 H1K H4 H4 H 0 1 N N N 11.257 -2.159 11.923 4.787 -2.503 -1.049 H4 H1K 25 H1K H2 H2 H 0 1 N N N 16.223 -4.601 9.453 0.435 2.248 0.657 H2 H1K 26 H1K H1 H1 H 0 1 N N N 18.934 -2.539 8.066 -0.131 -1.266 0.470 H1 H1K 27 H1K H9 H9 H 0 1 N N N 16.617 -7.205 12.154 -3.570 3.290 -1.207 H9 H1K 28 H1K H7 H7 H 0 1 N N N 17.778 -7.786 10.912 -3.808 3.408 0.553 H7 H1K 29 H1K H8 H8 H 0 1 N N N 18.378 -6.931 12.373 -2.884 4.664 -0.307 H8 H1K 30 H1K H10 H10 H 0 1 N N N 20.072 -6.538 10.840 -4.145 1.511 -0.266 H10 H1K 31 H1K H12 H12 H 0 1 N N N 23.546 -6.913 10.042 -5.809 0.484 0.478 H12 H1K 32 H1K H11 H11 H 0 1 N N N 22.407 -6.305 11.291 -5.571 0.367 -1.283 H11 H1K 33 H1K H13 H13 H 0 1 N N N 21.848 -7.498 10.070 -6.625 -0.799 -0.447 H13 H1K 34 # 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 H1K CL C1 SING N N 1 H1K C2 C1 DOUB Y N 2 H1K C2 C3 SING Y N 3 H1K C1 C12 SING Y N 4 H1K O1 C4 DOUB N N 5 H1K C4 N2 SING N N 6 H1K C4 N1 SING N N 7 H1K N2 C5 SING N N 8 H1K N1 C3 SING N N 9 H1K O3 C12 SING N N 10 H1K O3 C13 SING N N 11 H1K C3 C9 DOUB Y N 12 H1K C12 C11 DOUB Y N 13 H1K C9 C11 SING Y N 14 H1K C9 O2 SING N N 15 H1K C5 N3 DOUB Y N 16 H1K C5 C8 SING Y N 17 H1K N3 C6 SING Y N 18 H1K O2 C10 SING N N 19 H1K C8 N4 DOUB Y N 20 H1K C6 C7 DOUB Y N 21 H1K N4 C7 SING Y N 22 H1K N2 H3 SING N N 23 H1K C8 H6 SING N N 24 H1K C7 H5 SING N N 25 H1K C6 H4 SING N N 26 H1K N1 H2 SING N N 27 H1K C2 H1 SING N N 28 H1K C10 H9 SING N N 29 H1K C10 H7 SING N N 30 H1K C10 H8 SING N N 31 H1K C11 H10 SING N N 32 H1K C13 H12 SING N N 33 H1K C13 H11 SING N N 34 H1K C13 H13 SING N N 35 # 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 H1K SMILES ACDLabs 12.01 "O=C(Nc1nccnc1)Nc2cc(Cl)c(OC)cc2OC" H1K InChI InChI 1.03 "InChI=1S/C13H13ClN4O3/c1-20-10-6-11(21-2)9(5-8(10)14)17-13(19)18-12-7-15-3-4-16-12/h3-7H,1-2H3,(H2,16,17,18,19)" H1K InChIKey InChI 1.03 YHZULYLGPVGRKP-UHFFFAOYSA-N H1K SMILES_CANONICAL CACTVS 3.370 "COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl" H1K SMILES CACTVS 3.370 "COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl" H1K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(c(cc1NC(=O)Nc2cnccn2)Cl)OC" H1K SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(c(cc1NC(=O)Nc2cnccn2)Cl)OC" # 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 H1K "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea" H1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-pyrazin-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 H1K "Create component" 2012-07-02 RCSB #