data_69C # _chem_comp.id 69C _chem_comp.name "(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2017-08-04 _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 341.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69C _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 5I8A _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 69C S1 S1 S 0 1 N N N 24.787 -33.273 -1.637 -3.572 -1.085 0.371 S1 69C 1 69C C2 C1 C 0 1 Y N N 27.653 -33.655 -4.509 0.230 -0.340 -0.828 C2 69C 2 69C C3 C2 C 0 1 Y N N 26.345 -33.250 -4.009 -1.210 -0.102 -0.706 C3 69C 3 69C C5 C3 C 0 1 Y N N 26.206 -33.480 -2.651 -1.842 -1.063 0.035 C5 69C 4 69C C7 C4 C 0 1 Y N N 29.871 -34.555 -3.550 2.017 -1.924 -0.126 C7 69C 5 69C C9 C5 C 0 1 Y N N 31.988 -34.995 -4.162 3.803 -3.173 0.357 C9 69C 6 69C C10 C6 C 0 1 N N N 25.271 -33.874 -0.013 -3.679 -2.592 1.368 C10 69C 7 69C C11 C7 C 0 1 Y N N 27.016 -32.848 -8.225 0.688 2.575 -0.193 C11 69C 8 69C C12 C8 C 0 1 Y N N 26.370 -33.433 -9.310 1.750 3.428 0.043 C12 69C 9 69C C13 C9 C 0 1 Y N N 26.742 -33.120 -10.610 1.949 3.950 1.307 C13 69C 10 69C C15 C10 C 0 1 Y N N 28.384 -31.596 -9.774 0.028 2.762 2.101 C15 69C 11 69C O O1 O 0 1 N N N 24.502 -31.781 -4.368 -3.016 1.240 -1.411 O 69C 12 69C C4 C11 C 0 1 N N N 25.425 -32.463 -4.816 -1.809 1.089 -1.347 C4 69C 13 69C N N1 N 0 1 N N N 25.716 -32.500 -6.138 -0.956 2.000 -1.857 N 69C 14 69C S S2 S 0 1 Y N N 27.674 -34.148 -1.978 -0.737 -2.235 0.591 S 69C 15 69C C6 C12 C 0 1 Y N N 28.469 -34.140 -3.511 0.621 -1.439 -0.182 C6 69C 16 69C N2 N2 N 0 1 Y N N 30.533 -35.006 -2.474 3.061 -1.353 -0.694 N2 69C 17 69C N1 N3 N 0 1 Y N N 31.803 -35.261 -2.864 4.192 -2.125 -0.400 N1 69C 18 69C C8 C13 C 0 1 Y N N 30.797 -34.542 -4.662 2.469 -3.077 0.549 C8 69C 19 69C C1 C14 C 0 1 N N N 27.987 -33.502 -5.971 1.098 0.614 -1.633 C1 69C 20 69C C C15 C 0 1 N N R 26.724 -33.329 -6.816 0.471 2.006 -1.572 C 69C 21 69C C16 C16 C 0 1 Y N N 28.011 -31.906 -8.472 -0.171 2.240 0.836 C16 69C 22 69C C14 C17 C 0 1 Y N N 27.757 -32.211 -10.843 1.087 3.619 2.336 C14 69C 23 69C H1 H1 H 0 1 N N N 32.908 -35.116 -4.714 4.445 -3.950 0.744 H1 69C 24 69C H2 H2 H 0 1 N N N 24.425 -33.775 0.682 -3.330 -3.441 0.781 H2 69C 25 69C H3 H3 H 0 1 N N N 25.564 -34.932 -0.086 -3.056 -2.484 2.257 H3 69C 26 69C H4 H4 H 0 1 N N N 26.121 -33.283 0.358 -4.714 -2.757 1.668 H4 69C 27 69C H5 H5 H 0 1 N N N 25.570 -34.138 -9.139 2.424 3.687 -0.761 H5 69C 28 69C H6 H6 H 0 1 N N N 26.237 -33.588 -11.442 2.779 4.616 1.492 H6 69C 29 69C H7 H7 H 0 1 N N N 29.166 -30.873 -9.952 -0.643 2.500 2.905 H7 69C 30 69C H8 H8 H 0 1 N N N 25.181 -31.891 -6.723 -1.311 2.686 -2.443 H8 69C 31 69C H10 H10 H 0 1 N N N 30.591 -34.238 -5.677 1.857 -3.764 1.114 H10 69C 32 69C H11 H11 H 0 1 N N N 28.525 -34.399 -6.311 2.101 0.645 -1.208 H11 69C 33 69C H12 H12 H 0 1 N N N 28.629 -32.618 -6.101 1.149 0.277 -2.669 H12 69C 34 69C H13 H13 H 0 1 N N N 26.288 -34.334 -6.920 0.971 2.647 -2.298 H13 69C 35 69C H14 H14 H 0 1 N N N 28.497 -31.412 -7.644 -0.999 1.571 0.653 H14 69C 36 69C H15 H15 H 0 1 N N N 28.059 -31.982 -11.854 1.243 4.026 3.324 H15 69C 37 69C H9 H9 H 0 1 N N N 32.517 -35.607 -2.255 5.098 -1.940 -0.693 H9 69C 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 69C C14 C13 DOUB Y N 1 69C C14 C15 SING Y N 2 69C C13 C12 SING Y N 3 69C C15 C16 DOUB Y N 4 69C C12 C11 DOUB Y N 5 69C C16 C11 SING Y N 6 69C C11 C SING N N 7 69C C N SING N N 8 69C C C1 SING N N 9 69C N C4 SING N N 10 69C C1 C2 SING N N 11 69C C4 O DOUB N N 12 69C C4 C3 SING N N 13 69C C8 C9 DOUB Y N 14 69C C8 C7 SING Y N 15 69C C2 C3 SING Y N 16 69C C2 C6 DOUB Y N 17 69C C9 N1 SING Y N 18 69C C3 C5 DOUB Y N 19 69C C7 C6 SING N N 20 69C C7 N2 DOUB Y N 21 69C C6 S SING Y N 22 69C N1 N2 SING Y N 23 69C C5 S SING Y N 24 69C C5 S1 SING N N 25 69C S1 C10 SING N N 26 69C C9 H1 SING N N 27 69C C10 H2 SING N N 28 69C C10 H3 SING N N 29 69C C10 H4 SING N N 30 69C C12 H5 SING N N 31 69C C13 H6 SING N N 32 69C C15 H7 SING N N 33 69C N H8 SING N N 34 69C C8 H10 SING N N 35 69C C1 H11 SING N N 36 69C C1 H12 SING N N 37 69C C H13 SING N N 38 69C C16 H14 SING N N 39 69C C14 H15 SING N N 40 69C N1 H9 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 69C SMILES ACDLabs 12.01 "S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O" 69C InChI InChI 1.03 "InChI=1S/C17H15N3OS2/c1-22-17-14-11(15(23-17)12-7-8-18-20-12)9-13(19-16(14)21)10-5-3-2-4-6-10/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)/t13-/m1/s1" 69C InChIKey InChI 1.03 JFNXRABTLWJEOU-CYBMUJFWSA-N 69C SMILES_CANONICAL CACTVS 3.385 "CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4" 69C SMILES CACTVS 3.385 "CSc1sc(c2C[CH](NC(=O)c12)c3ccccc3)c4cc[nH]n4" 69C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2=O)c4ccccc4" 69C SMILES "OpenEye OEToolkits" 2.0.4 "CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc4" # 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 69C "SYSTEMATIC NAME" ACDLabs 12.01 "(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one" 69C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 69C "Create component" 2016-02-19 RCSB 69C "Initial release" 2017-08-09 RCSB #