data_CJJ # _chem_comp.id CJJ _chem_comp.name "5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl N6 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-02-09 _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 396.875 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJJ _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 6B2P _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 CJJ C5 C1 C 0 1 Y N N 87.479 78.662 28.266 0.761 1.756 -0.033 C5 CJJ 1 CJJ C6 C2 C 0 1 Y N N 87.721 77.766 29.409 -0.706 1.911 -0.016 C6 CJJ 2 CJJ C8 C3 C 0 1 Y N N 88.377 77.322 31.597 -2.540 3.311 0.000 C8 CJJ 3 CJJ C10 C4 C 0 1 Y N N 87.578 75.535 30.161 -2.796 0.934 0.006 C10 CJJ 4 CJJ N12 N1 N 0 1 N N N 87.254 74.194 29.879 -3.593 -0.201 0.019 N12 CJJ 5 CJJ C13 C5 C 0 1 Y N N 86.907 73.726 28.584 -3.004 -1.471 0.011 C13 CJJ 6 CJJ C15 C6 C 0 1 Y N N 86.058 73.713 26.502 -1.467 -3.085 -0.012 C15 CJJ 7 CJJ C20 C7 C 0 1 N N N 85.642 73.627 23.900 -0.066 -5.136 0.743 C20 CJJ 8 CJJ C21 C8 C 0 1 N N N 84.321 73.303 24.603 -0.103 -5.154 -0.786 C21 CJJ 9 CJJ C1 C9 C 0 1 Y N N 88.286 79.647 27.819 1.652 2.770 -0.047 C1 CJJ 10 CJJ C2 C10 C 0 1 Y N N 87.806 80.318 26.715 2.972 2.377 -0.060 C2 CJJ 11 CJJ C3 C11 C 0 1 Y N N 86.624 79.887 26.252 3.170 1.054 -0.058 C3 CJJ 12 CJJ S4 S1 S 0 1 Y N N 86.050 78.556 27.246 1.621 0.221 -0.030 S4 CJJ 13 CJJ N7 N2 N 0 1 Y N N 88.189 78.193 30.591 -1.229 3.132 -0.014 N7 CJJ 14 CJJ C9 C12 C 0 1 Y N N 88.081 75.959 31.421 -3.374 2.207 0.014 C9 CJJ 15 CJJ N11 N3 N 0 1 Y N N 87.433 76.480 29.217 -1.472 0.826 -0.009 N11 CJJ 16 CJJ C14 C13 C 0 1 Y N N 86.191 74.446 27.614 -1.626 -1.742 -0.011 C14 CJJ 17 CJJ N16 N4 N 0 1 Y N N 86.648 72.520 26.745 -2.693 -3.647 0.011 N16 CJJ 18 CJJ N18 N5 N 0 1 Y N N 87.175 72.554 28.051 -3.643 -2.618 0.027 N18 CJJ 19 CJJ C19 C14 C 0 1 N N N 85.336 74.216 25.277 -0.153 -3.822 -0.036 C19 CJJ 20 CJJ CL22 CL1 CL 0 0 N N N 88.331 74.851 32.735 -5.099 2.398 0.040 CL22 CJJ 21 CJJ S23 S2 S 0 1 N N N 85.754 80.538 24.861 4.745 0.264 -0.074 S23 CJJ 22 CJJ O24 O1 O 0 1 N N N 84.456 80.881 25.331 4.537 -1.035 -0.612 O24 CJJ 23 CJJ O25 O2 O 0 1 N N N 86.625 81.468 24.226 5.657 1.199 -0.632 O25 CJJ 24 CJJ N26 N6 N 0 1 N N N 85.541 79.293 23.787 5.201 0.049 1.503 N26 CJJ 25 CJJ H1 H1 H 0 1 N N N 88.757 77.671 32.546 -2.955 4.308 0.002 H1 CJJ 26 CJJ H2 H2 H 0 1 N N N 87.269 73.536 30.631 -4.560 -0.114 0.034 H2 CJJ 27 CJJ H3 H3 H 0 1 N N N 86.414 72.850 23.792 -0.959 -5.467 1.273 H3 CJJ 28 CJJ H4 H4 H 0 1 N N N 85.649 74.276 23.012 0.882 -5.373 1.227 H4 CJJ 29 CJJ H5 H5 H 0 1 N N N 83.378 73.718 24.219 0.820 -5.403 -1.309 H5 CJJ 30 CJJ H6 H6 H 0 1 N N N 84.142 72.292 24.999 -1.021 -5.497 -1.263 H6 CJJ 31 CJJ H7 H7 H 0 1 N N N 89.229 79.889 28.287 1.353 3.808 -0.047 H7 CJJ 32 CJJ H8 H8 H 0 1 N N N 88.344 81.134 26.255 3.788 3.085 -0.073 H8 CJJ 33 CJJ H9 H9 H 0 1 N N N 85.804 75.446 27.746 -0.834 -1.007 -0.024 H9 CJJ 34 CJJ H10 H10 H 0 1 N N N 86.701 71.750 26.109 -2.884 -4.598 0.015 H10 CJJ 35 CJJ H11 H11 H 0 1 N N N 85.077 75.285 25.283 0.738 -3.194 -0.065 H11 CJJ 36 CJJ H12 H12 H 0 1 N N N 84.933 78.607 24.187 6.049 -0.374 1.709 H12 CJJ 37 CJJ H13 H13 H 0 1 N N N 85.136 79.646 22.944 4.621 0.347 2.221 H13 CJJ 38 # 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 CJJ N26 S23 SING N N 1 CJJ C20 C21 SING N N 2 CJJ C20 C19 SING N N 3 CJJ O25 S23 DOUB N N 4 CJJ C21 C19 SING N N 5 CJJ S23 O24 DOUB N N 6 CJJ S23 C3 SING N N 7 CJJ C19 C15 SING N N 8 CJJ C3 C2 DOUB Y N 9 CJJ C3 S4 SING Y N 10 CJJ C15 N16 SING Y N 11 CJJ C15 C14 DOUB Y N 12 CJJ C2 C1 SING Y N 13 CJJ N16 N18 SING Y N 14 CJJ S4 C5 SING Y N 15 CJJ C14 C13 SING Y N 16 CJJ C1 C5 DOUB Y N 17 CJJ N18 C13 DOUB Y N 18 CJJ C5 C6 SING N N 19 CJJ C13 N12 SING N N 20 CJJ N11 C6 DOUB Y N 21 CJJ N11 C10 SING Y N 22 CJJ C6 N7 SING Y N 23 CJJ N12 C10 SING N N 24 CJJ C10 C9 DOUB Y N 25 CJJ N7 C8 DOUB Y N 26 CJJ C9 C8 SING Y N 27 CJJ C9 CL22 SING N N 28 CJJ C8 H1 SING N N 29 CJJ N12 H2 SING N N 30 CJJ C20 H3 SING N N 31 CJJ C20 H4 SING N N 32 CJJ C21 H5 SING N N 33 CJJ C21 H6 SING N N 34 CJJ C1 H7 SING N N 35 CJJ C2 H8 SING N N 36 CJJ C14 H9 SING N N 37 CJJ N16 H10 SING N N 38 CJJ C19 H11 SING N N 39 CJJ N26 H12 SING N N 40 CJJ N26 H13 SING N N 41 # 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 CJJ SMILES ACDLabs 12.01 "c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N" CJJ InChI InChI 1.03 "InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)" CJJ InChIKey InChI 1.03 KRMDPWLIHGQVGZ-UHFFFAOYSA-N CJJ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2" CJJ SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2" CJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)N" CJJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)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 CJJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide" CJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[5-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJJ "Create component" 2017-09-26 RCSB CJJ "Initial release" 2018-02-14 RCSB #