data_993 # _chem_comp.id 993 _chem_comp.name "3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 Cl3 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-02 _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 565.859 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 993 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 993 C35 C35 C 0 1 N N N 6.965 1.407 15.004 2.690 2.089 -9.444 C35 993 1 993 N34 N34 N 0 1 N N N 7.550 2.139 16.139 1.975 1.131 -8.603 N34 993 2 993 C33 C33 C 0 1 N N N 8.690 1.730 16.700 0.889 1.426 -7.849 C33 993 3 993 N32 N32 N 0 1 N N N 9.370 0.639 16.370 0.272 2.578 -7.713 N32 993 4 993 C31 C31 C 0 1 N N N 10.450 0.597 17.168 -0.756 2.324 -6.840 C31 993 5 993 C30 C30 C 0 1 N N N 10.422 1.666 17.981 -0.759 1.006 -6.447 C30 993 6 993 N29 N29 N 0 1 N N N 9.325 2.352 17.675 0.294 0.467 -7.104 N29 993 7 993 C28 C28 C 0 1 N N N 8.932 3.651 18.267 0.701 -0.941 -7.002 C28 993 8 993 C25 C25 C 0 1 N N N 7.968 3.480 19.465 1.677 -1.164 -5.906 C25 993 9 993 C26 C26 C 0 1 N N N 7.399 4.588 20.186 1.333 -1.487 -4.561 C26 993 10 993 CL3 CL3 CL 0 0 N N N 7.768 6.240 19.786 -0.286 -1.664 -4.025 CL3 993 11 993 C24 C24 C 0 1 N N N 7.570 2.272 19.970 3.040 -1.078 -6.085 C24 993 12 993 S23 S23 S 0 1 N N N 6.542 2.544 21.270 3.899 -1.386 -4.636 S23 993 13 993 C22 C22 C 0 1 N N N 6.560 4.195 21.244 2.444 -1.626 -3.807 C22 993 14 993 C20 C20 C 0 1 N N N 5.796 5.075 22.254 2.534 -1.955 -2.374 C20 993 15 993 O21 O21 O 0 1 N N N 4.963 4.551 23.003 3.127 -2.962 -1.992 O21 993 16 993 N19 N19 N 0 1 N N N 6.103 6.395 22.264 1.933 -1.020 -1.511 N19 993 17 993 C12 C12 C 0 1 Y N N 5.501 7.264 23.121 1.885 -1.036 -0.112 C12 993 18 993 C13 C13 C 0 1 Y N N 4.092 7.470 23.080 2.921 -1.631 0.608 C13 993 19 993 O17 O17 O 0 1 N N N 3.325 6.841 22.139 3.984 -2.197 -0.030 O17 993 20 993 C18 C18 C 0 1 N N N 3.199 7.652 20.958 5.103 -1.354 -0.297 C18 993 21 993 C14 C14 C 0 1 Y N N 3.475 8.325 24.017 2.878 -1.652 2.002 C14 993 22 993 C15 C15 C 0 1 Y N N 4.241 8.979 24.993 1.800 -1.079 2.676 C15 993 23 993 CL2 CL2 CL 0 0 N N N 3.468 9.996 26.169 1.748 -1.105 4.396 CL2 993 24 993 C16 C16 C 0 1 Y N N 5.627 8.791 25.032 0.764 -0.484 1.955 C16 993 25 993 C11 C11 C 0 1 Y N N 6.267 7.944 24.109 0.807 -0.463 0.561 C11 993 26 993 C9 C9 C 0 1 N N N 7.808 7.800 24.184 -0.293 0.165 -0.161 C9 993 27 993 O10 O10 O 0 1 N N N 8.482 7.645 23.163 -0.258 1.360 -0.482 O10 993 28 993 N7 N7 N 0 1 N N N 8.315 7.881 25.428 -1.352 -0.693 -0.490 N7 993 29 993 C1 C1 C 0 1 Y N N 9.633 7.786 25.697 -2.533 -0.393 -1.214 C1 993 30 993 C6 C6 C 0 1 Y N N 10.053 7.115 26.852 -2.678 0.903 -1.658 C6 993 31 993 C5 C5 C 0 1 Y N N 11.423 7.036 27.137 -3.834 1.207 -2.367 C5 993 32 993 C4 C4 C 0 1 Y N N 12.344 7.627 26.263 -4.782 0.217 -2.599 C4 993 33 993 CL1 CL1 CL 0 0 N N N 14.050 7.481 26.563 -6.219 0.555 -3.472 CL1 993 34 993 C3 C3 C 0 1 Y N N 11.873 8.294 25.121 -4.529 -1.052 -2.103 C3 993 35 993 N2 N2 N 0 1 Y N N 10.555 8.355 24.868 -3.417 -1.386 -1.410 N2 993 36 993 H351 1H35 H 0 0 N N N 6.819 2.096 14.159 1.979 2.680 -10.028 H351 993 37 993 H352 2H35 H 0 0 N N N 7.644 0.595 14.702 3.358 1.563 -10.131 H352 993 38 993 H353 3H35 H 0 0 N N N 5.995 0.983 15.303 3.285 2.765 -8.824 H353 993 39 993 HN34 HN34 H 0 0 N N N 7.088 2.952 16.494 2.348 0.172 -8.608 HN34 993 40 993 H31 H31 H 0 1 N N N 11.213 -0.168 17.158 -1.442 3.102 -6.539 H31 993 41 993 H30 H30 H 0 1 N N N 11.150 1.919 18.737 -1.399 0.443 -5.783 H30 993 42 993 H281 1H28 H 0 0 N N N 9.839 4.165 18.618 1.106 -1.238 -7.986 H281 993 43 993 H282 2H28 H 0 0 N N N 8.410 4.233 17.493 -0.218 -1.539 -6.870 H282 993 44 993 H24 H24 H 0 1 N N N 7.868 1.304 19.595 3.577 -0.849 -6.995 H24 993 45 993 HN19 HN19 H 0 0 N N N 6.790 6.740 21.625 1.472 -0.226 -1.964 HN19 993 46 993 H181 1H18 H 0 0 N N N 3.167 8.714 21.243 5.420 -1.487 -1.335 H181 993 47 993 H182 2H18 H 0 0 N N N 4.062 7.476 20.299 5.921 -1.607 0.381 H182 993 48 993 H183 3H18 H 0 0 N N N 2.272 7.387 20.429 4.809 -0.314 -0.139 H183 993 49 993 H14 H14 H 0 1 N N N 2.406 8.477 23.983 3.690 -2.117 2.558 H14 993 50 993 H16 H16 H 0 1 N N N 6.213 9.303 25.781 -0.078 -0.036 2.479 H16 993 51 993 HN7 HN7 H 0 1 N N N 7.683 8.018 26.191 -1.260 -1.653 -0.168 HN7 993 52 993 H6 H6 H 0 1 N N N 9.330 6.664 27.515 -1.932 1.670 -1.473 H6 993 53 993 H5 H5 H 0 1 N N N 11.766 6.523 28.024 -3.983 2.220 -2.734 H5 993 54 993 H3 H3 H 0 1 N N N 12.573 8.760 24.443 -5.229 -1.868 -2.252 H3 993 55 # 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 993 C35 N34 SING N N 1 993 C35 H351 SING N N 2 993 C35 H352 SING N N 3 993 C35 H353 SING N N 4 993 N34 C33 SING N N 5 993 N34 HN34 SING N N 6 993 C33 N32 DOUB N N 7 993 C33 N29 SING N N 8 993 N32 C31 SING N N 9 993 C31 C30 DOUB N N 10 993 C31 H31 SING N N 11 993 C30 N29 SING N N 12 993 C30 H30 SING N N 13 993 N29 C28 SING N N 14 993 C28 C25 SING N N 15 993 C28 H281 SING N N 16 993 C28 H282 SING N N 17 993 C25 C24 DOUB N N 18 993 C25 C26 SING N N 19 993 C26 CL3 SING N N 20 993 C26 C22 DOUB N N 21 993 C24 S23 SING N N 22 993 C24 H24 SING N N 23 993 S23 C22 SING N N 24 993 C22 C20 SING N N 25 993 C20 N19 SING N N 26 993 C20 O21 DOUB N N 27 993 N19 C12 SING N N 28 993 N19 HN19 SING N N 29 993 C12 C13 DOUB Y N 30 993 C12 C11 SING Y N 31 993 C13 O17 SING N N 32 993 C13 C14 SING Y N 33 993 O17 C18 SING N N 34 993 C18 H181 SING N N 35 993 C18 H182 SING N N 36 993 C18 H183 SING N N 37 993 C14 C15 DOUB Y N 38 993 C14 H14 SING N N 39 993 C15 C16 SING Y N 40 993 C15 CL2 SING N N 41 993 C16 C11 DOUB Y N 42 993 C16 H16 SING N N 43 993 C11 C9 SING N N 44 993 C9 O10 DOUB N N 45 993 C9 N7 SING N N 46 993 N7 C1 SING N N 47 993 N7 HN7 SING N N 48 993 C1 N2 SING Y N 49 993 C1 C6 DOUB Y N 50 993 C6 C5 SING Y N 51 993 C6 H6 SING N N 52 993 C5 C4 DOUB Y N 53 993 C5 H5 SING N N 54 993 C4 C3 SING Y N 55 993 C4 CL1 SING N N 56 993 C3 N2 DOUB Y N 57 993 C3 H3 SING N N 58 # 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 993 SMILES ACDLabs 10.04 "Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(ncc4)NC" 993 SMILES_CANONICAL CACTVS 3.341 "CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl" 993 SMILES CACTVS 3.341 "CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl" 993 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl" 993 SMILES "OpenEye OEToolkits" 1.5.0 "CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl" 993 InChI InChI 1.03 "InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)" 993 InChIKey InChI 1.03 LLHSZBPXQIOQJJ-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 993 "SYSTEMATIC NAME" ACDLabs 10.04 "3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[2-(methylamino)-1H-imidazol-1-yl]methyl}thiophene-2-carboxamide" 993 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxy-phenyl]-4-[(2-methylaminoimidazol-1-yl)methyl]thiophene-2-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 993 "Create component" 2007-04-02 RCSB 993 "Modify descriptor" 2011-06-04 RCSB #