data_JUM # _chem_comp.id JUM _chem_comp.name "1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-25 _chem_comp.pdbx_modified_date 2019-05-24 _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 365.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUM _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 6MJU _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 JUM C10 C1 C 0 1 N N N 30.761 226.555 -9.253 1.957 0.260 -0.525 C10 JUM 1 JUM C13 C2 C 0 1 Y N N 26.738 229.003 -9.986 -2.589 1.333 0.100 C13 JUM 2 JUM C20 C3 C 0 1 Y N N 27.475 226.755 -9.209 -0.359 2.458 -0.176 C20 JUM 3 JUM C21 C4 C 0 1 Y N N 28.139 226.089 -8.225 0.480 2.779 -1.204 C21 JUM 4 JUM C24 C5 C 0 1 Y N N 26.457 225.941 -9.648 -0.273 3.489 0.780 C24 JUM 5 JUM C02 C6 C 0 1 N N N 31.649 223.931 -10.382 5.312 -1.367 0.408 C02 JUM 6 JUM C03 C7 C 0 1 N N N 32.636 225.029 -9.995 4.172 -0.385 0.315 C03 JUM 7 JUM C06 C8 C 0 1 N N N 33.056 227.340 -9.077 2.985 -1.964 -1.139 C06 JUM 8 JUM C07 C9 C 0 1 N N N 32.824 228.520 -10.027 1.830 -2.783 -0.550 C07 JUM 9 JUM C08 C10 C 0 1 Y N N 31.331 228.847 -10.097 0.624 -1.885 -0.382 C08 JUM 10 JUM C09 C11 C 0 1 Y N N 30.394 227.943 -9.744 0.683 -0.535 -0.368 C09 JUM 11 JUM C11 C12 C 0 1 Y N N 29.119 228.551 -9.914 -0.666 -0.049 -0.180 C11 JUM 12 JUM C12 C13 C 0 1 Y N N 27.786 228.139 -9.720 -1.210 1.247 -0.085 C12 JUM 13 JUM C14 C14 C 0 1 Y N N 27.017 230.277 -10.449 -3.385 0.204 0.186 C14 JUM 14 JUM C16 C15 C 0 1 Y N N 28.330 230.681 -10.637 -2.865 -1.079 0.093 C16 JUM 15 JUM C18 C16 C 0 1 Y N N 29.378 229.800 -10.358 -1.488 -1.199 -0.092 C18 JUM 16 JUM N05 N1 N 0 1 N N N 32.155 226.271 -9.444 3.083 -0.685 -0.420 N05 JUM 17 JUM N19 N2 N 0 1 Y N N 30.708 229.973 -10.470 -0.676 -2.290 -0.220 N19 JUM 18 JUM N22 N3 N 0 1 Y N N 27.563 224.934 -8.073 1.062 3.958 -0.903 N22 JUM 19 JUM N23 N4 N 0 1 Y N N 26.527 224.815 -8.943 0.576 4.380 0.340 N23 JUM 20 JUM O01 O1 O 0 1 N N N 31.798 223.621 -11.743 6.341 -0.824 1.238 O01 JUM 21 JUM O04 O2 O 0 1 N N N 33.797 224.882 -10.127 4.235 0.674 0.902 O04 JUM 22 JUM CL1 CL1 CL 0 0 N N N 25.653 231.347 -10.776 -5.094 0.400 0.417 CL1 JUM 23 JUM CL2 CL2 CL 0 0 N N N 28.824 232.279 -11.221 -3.888 -2.477 0.204 CL2 JUM 24 JUM H1 H1 H 0 1 N N N 30.527 226.484 -8.180 1.972 0.747 -1.499 H1 JUM 25 JUM H2 H2 H 0 1 N N N 30.168 225.813 -9.808 2.026 1.008 0.265 H2 JUM 26 JUM H3 H3 H 0 1 N N N 25.716 228.687 -9.834 -3.049 2.307 0.179 H3 JUM 27 JUM H4 H4 H 0 1 N N N 28.991 226.454 -7.671 0.647 2.195 -2.097 H4 JUM 28 JUM H5 H5 H 0 1 N N N 25.737 226.172 -10.419 -0.815 3.536 1.713 H5 JUM 29 JUM H6 H6 H 0 1 N N N 30.622 224.280 -10.196 4.953 -2.301 0.839 H6 JUM 30 JUM H7 H7 H 0 1 N N N 31.846 223.033 -9.778 5.711 -1.556 -0.589 H7 JUM 31 JUM H8 H8 H 0 1 N N N 34.097 226.994 -9.163 3.918 -2.517 -1.028 H8 JUM 32 JUM H9 H9 H 0 1 N N N 32.858 227.653 -8.041 2.797 -1.774 -2.196 H9 JUM 33 JUM H10 H10 H 0 1 N N N 33.187 228.256 -11.031 1.583 -3.602 -1.225 H10 JUM 34 JUM H11 H11 H 0 1 N N N 33.373 229.399 -9.658 2.125 -3.185 0.419 H11 JUM 35 JUM H12 H12 H 0 1 N N N 31.159 230.809 -10.782 -0.974 -3.213 -0.200 H12 JUM 36 JUM H13 H13 H 0 1 N N N 27.841 224.236 -7.413 1.706 4.431 -1.452 H13 JUM 37 JUM H14 H14 H 0 1 N N N 32.659 223.894 -12.038 7.108 -1.404 1.343 H14 JUM 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 JUM O01 C02 SING N N 1 JUM CL2 C16 SING N N 2 JUM CL1 C14 SING N N 3 JUM C16 C14 DOUB Y N 4 JUM C16 C18 SING Y N 5 JUM N19 C18 SING Y N 6 JUM N19 C08 SING Y N 7 JUM C14 C13 SING Y N 8 JUM C02 C03 SING N N 9 JUM C18 C11 DOUB Y N 10 JUM O04 C03 DOUB N N 11 JUM C08 C07 SING N N 12 JUM C08 C09 DOUB Y N 13 JUM C07 C06 SING N N 14 JUM C03 N05 SING N N 15 JUM C13 C12 DOUB Y N 16 JUM C11 C09 SING Y N 17 JUM C11 C12 SING Y N 18 JUM C09 C10 SING N N 19 JUM C12 C20 SING N N 20 JUM C24 C20 SING Y N 21 JUM C24 N23 DOUB Y N 22 JUM N05 C10 SING N N 23 JUM N05 C06 SING N N 24 JUM C20 C21 DOUB Y N 25 JUM N23 N22 SING Y N 26 JUM C21 N22 SING Y N 27 JUM C10 H1 SING N N 28 JUM C10 H2 SING N N 29 JUM C13 H3 SING N N 30 JUM C21 H4 SING N N 31 JUM C24 H5 SING N N 32 JUM C02 H6 SING N N 33 JUM C02 H7 SING N N 34 JUM C06 H8 SING N N 35 JUM C06 H9 SING N N 36 JUM C07 H10 SING N N 37 JUM C07 H11 SING N N 38 JUM N19 H12 SING N N 39 JUM N22 H13 SING N N 40 JUM O01 H14 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 JUM SMILES ACDLabs 12.01 "C1c2c(CCN1C(CO)=O)nc3c2c(cc(c3Cl)Cl)c4cnnc4" JUM InChI InChI 1.03 "InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)" JUM InChIKey InChI 1.03 UUDFSTGSYHGEEV-UHFFFAOYSA-N JUM SMILES_CANONICAL CACTVS 3.385 "OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1" JUM SMILES CACTVS 3.385 "OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1" JUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4" JUM SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4" # # 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 JUM "SYSTEMATIC NAME" ACDLabs 12.01 "1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one" JUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[6,7-bis(chloranyl)-9-(1~{H}-pyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxidanyl-ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JUM "Create component" 2018-09-25 RCSB JUM "Initial release" 2019-05-29 RCSB ##