data_83J # _chem_comp.id 83J _chem_comp.name "1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-21 _chem_comp.pdbx_modified_date 2017-08-25 _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 473.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83J _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 5U7O _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 83J C10 C1 C 0 1 N N N 196.294 286.926 28.714 4.236 -1.031 0.188 C10 83J 1 83J C13 C2 C 0 1 N N N 197.931 288.558 27.518 5.839 0.787 0.531 C13 83J 2 83J C15 C3 C 0 1 Y N N 197.859 289.781 28.569 6.940 -0.182 0.344 C15 83J 3 83J C17 C4 C 0 1 Y N N 195.511 280.797 28.995 -2.836 0.780 -0.157 C17 83J 4 83J C20 C5 C 0 1 Y N N 196.887 289.913 29.594 8.083 0.185 -0.369 C20 83J 5 83J C21 C6 C 0 1 Y N N 198.776 290.848 28.524 6.844 -1.465 0.884 C21 83J 6 83J C22 C7 C 0 1 Y N N 196.147 281.597 30.006 -3.101 2.152 -0.116 C22 83J 7 83J C24 C8 C 0 1 Y N N 198.736 291.925 29.418 7.875 -2.364 0.706 C24 83J 8 83J C26 C9 C 0 1 Y N N 197.769 292.009 30.416 9.003 -1.996 -0.006 C26 83J 9 83J C01 C10 C 0 1 N N N 196.854 284.753 27.251 2.455 1.275 -0.323 C01 83J 10 83J C04 C11 C 0 1 N N N 197.268 286.141 26.633 3.463 1.287 0.843 C04 83J 11 83J C07 C12 C 0 1 N N N 195.080 286.018 28.347 3.235 -1.042 -0.973 C07 83J 12 83J C12 C13 C 0 1 N N N 194.563 283.634 27.556 0.857 -0.547 -0.665 C12 83J 13 83J C14 C14 C 0 1 N N N 195.062 282.302 26.854 -0.257 0.432 -0.508 C14 83J 14 83J C16 C15 C 0 1 Y N N 195.004 280.992 27.618 -1.628 -0.044 -0.326 C16 83J 15 83J C18 C16 C 0 1 Y N N 194.490 279.794 27.184 -2.052 -1.361 -0.279 C18 83J 16 83J C19 C17 C 0 1 Y N N 195.242 279.381 29.303 -3.903 -0.122 -0.020 C19 83J 17 83J C23 C18 C 0 1 Y N N 196.837 290.982 30.494 9.107 -0.724 -0.539 C23 83J 18 83J C25 C19 C 0 1 Y N N 196.456 280.951 31.207 -4.408 2.570 0.058 C25 83J 19 83J C27 C20 C 0 1 N N N 196.581 283.822 30.871 -2.455 4.439 -0.192 C27 83J 20 83J C29 C21 C 0 1 Y N N 195.606 278.815 30.593 -5.190 0.391 0.152 C29 83J 21 83J C31 C22 C 0 1 Y N N 196.268 276.523 31.671 -7.444 -0.227 0.908 C31 83J 22 83J C33 C23 C 0 1 Y N N 194.486 275.291 31.250 -7.537 -2.253 0.158 C33 83J 23 83J C35 C24 C 0 1 N N N 193.588 274.069 31.236 -8.069 -3.630 -0.143 C35 83J 24 83J N02 N1 N 0 1 N N N 195.426 284.736 27.716 2.135 -0.120 -0.654 N02 83J 25 83J N05 N2 N 0 1 N N N 197.210 287.290 27.617 4.559 0.363 0.521 N05 83J 26 83J N08 N3 N 0 1 Y N N 194.627 278.847 28.166 -3.385 -1.398 -0.099 N08 83J 27 83J N28 N4 N 0 1 Y N N 196.198 279.620 31.487 -5.392 1.696 0.185 N28 83J 28 83J N30 N5 N 0 1 Y N N 195.356 277.357 30.967 -6.273 -0.484 0.292 N30 83J 29 83J N32 N6 N 0 1 Y N N 195.765 275.282 31.852 -8.190 -1.299 0.821 N32 83J 30 83J N34 N7 N 0 1 Y N N 194.227 276.545 30.707 -6.357 -1.803 -0.182 N34 83J 31 83J O03 O1 O 0 1 N N N 193.427 283.666 27.940 0.613 -1.728 -0.803 O03 83J 32 83J O06 O2 O 0 1 N N N 198.636 288.656 26.541 6.087 1.965 0.693 O06 83J 33 83J O09 O3 O 0 1 N N N 195.445 282.356 25.750 -0.026 1.625 -0.530 O09 83J 34 83J O11 O4 O 0 1 N N N 196.420 282.922 29.770 -2.095 3.057 -0.245 O11 83J 35 83J H1 H1 H 0 1 N N N 196.884 286.399 29.479 3.795 -1.522 1.056 H1 83J 36 83J H2 H2 H 0 1 N N N 195.895 287.859 29.137 5.144 -1.557 -0.107 H2 83J 37 83J H3 H3 H 0 1 N N N 196.139 289.139 29.685 8.165 1.178 -0.786 H3 83J 38 83J H4 H4 H 0 1 N N N 199.545 290.835 27.766 5.964 -1.754 1.440 H4 83J 39 83J H5 H5 H 0 1 N N N 199.473 292.710 29.331 7.802 -3.358 1.123 H5 83J 40 83J H6 H6 H 0 1 N N N 197.744 292.841 31.104 9.807 -2.704 -0.142 H6 83J 41 83J H7 H7 H 0 1 N N N 196.986 283.973 26.487 1.546 1.799 -0.027 H7 83J 42 83J H8 H8 H 0 1 N N N 197.508 284.540 28.110 2.894 1.767 -1.192 H8 83J 43 83J H9 H9 H 0 1 N N N 198.298 286.059 26.256 3.857 2.295 0.976 H9 83J 44 83J H10 H10 H 0 1 N N N 196.588 286.365 25.798 2.968 0.962 1.758 H10 83J 45 83J H11 H11 H 0 1 N N N 194.435 286.576 27.652 3.731 -0.717 -1.888 H11 83J 46 83J H12 H12 H 0 1 N N N 194.524 285.803 29.271 2.842 -2.050 -1.109 H12 83J 47 83J H13 H13 H 0 1 N N N 194.045 279.624 26.215 -1.412 -2.225 -0.372 H13 83J 48 83J H14 H14 H 0 1 N N N 196.070 291.009 31.254 9.991 -0.441 -1.091 H14 83J 49 83J H15 H15 H 0 1 N N N 196.934 281.537 31.978 -4.628 3.627 0.092 H15 83J 50 83J H16 H16 H 0 1 N N N 196.793 284.832 30.491 -3.155 4.664 -0.996 H16 83J 51 83J H17 H17 H 0 1 N N N 195.657 283.841 31.467 -2.922 4.656 0.769 H17 83J 52 83J H18 H18 H 0 1 N N N 197.417 283.484 31.501 -1.561 5.052 -0.307 H18 83J 53 83J H19 H19 H 0 1 N N N 197.240 276.842 32.017 -7.718 0.699 1.391 H19 83J 54 83J H20 H20 H 0 1 N N N 192.650 274.308 30.713 -8.591 -3.617 -1.100 H20 83J 55 83J H21 H21 H 0 1 N N N 194.098 273.245 30.715 -7.240 -4.337 -0.191 H21 83J 56 83J H22 H22 H 0 1 N N N 193.364 273.767 32.270 -8.760 -3.933 0.644 H22 83J 57 83J H23 H23 H 0 1 N N N 194.326 277.897 28.080 -3.910 -2.211 -0.035 H23 83J 58 # 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 83J O09 C14 DOUB N N 1 83J O06 C13 DOUB N N 2 83J C04 C01 SING N N 3 83J C04 N05 SING N N 4 83J C14 C12 SING N N 5 83J C14 C16 SING N N 6 83J C18 C16 DOUB Y N 7 83J C18 N08 SING Y N 8 83J C01 N02 SING N N 9 83J C13 N05 SING N N 10 83J C13 C15 SING N N 11 83J C12 N02 SING N N 12 83J C12 O03 DOUB N N 13 83J N05 C10 SING N N 14 83J C16 C17 SING Y N 15 83J N02 C07 SING N N 16 83J N08 C19 SING Y N 17 83J C07 C10 SING N N 18 83J C21 C15 DOUB Y N 19 83J C21 C24 SING Y N 20 83J C15 C20 SING Y N 21 83J C17 C19 DOUB Y N 22 83J C17 C22 SING Y N 23 83J C19 C29 SING Y N 24 83J C24 C26 DOUB Y N 25 83J C20 C23 DOUB Y N 26 83J O11 C22 SING N N 27 83J O11 C27 SING N N 28 83J C22 C25 DOUB Y N 29 83J C26 C23 SING Y N 30 83J C29 N30 SING N N 31 83J C29 N28 DOUB Y N 32 83J N34 N30 SING Y N 33 83J N34 C33 DOUB Y N 34 83J N30 C31 SING Y N 35 83J C25 N28 SING Y N 36 83J C35 C33 SING N N 37 83J C33 N32 SING Y N 38 83J C31 N32 DOUB Y N 39 83J C10 H1 SING N N 40 83J C10 H2 SING N N 41 83J C20 H3 SING N N 42 83J C21 H4 SING N N 43 83J C24 H5 SING N N 44 83J C26 H6 SING N N 45 83J C01 H7 SING N N 46 83J C01 H8 SING N N 47 83J C04 H9 SING N N 48 83J C04 H10 SING N N 49 83J C07 H11 SING N N 50 83J C07 H12 SING N N 51 83J C18 H13 SING N N 52 83J C23 H14 SING N N 53 83J C25 H15 SING N N 54 83J C27 H16 SING N N 55 83J C27 H17 SING N N 56 83J C27 H18 SING N N 57 83J C31 H19 SING N N 58 83J C35 H20 SING N N 59 83J C35 H21 SING N N 60 83J C35 H22 SING N N 61 83J N08 H23 SING N N 62 # 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 83J SMILES ACDLabs 12.01 "C1CN(CCN1C(c2ccccc2)=O)C(=O)C(c5c4c(c(n3cnc(C)n3)ncc4OC)nc5)=O" 83J InChI InChI 1.03 "InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3" 83J InChIKey InChI 1.03 QRPZBKAMSFHVRW-UHFFFAOYSA-N 83J SMILES_CANONICAL CACTVS 3.385 "COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13" 83J SMILES CACTVS 3.385 "COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13" 83J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncn(n1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c(cn2)OC" 83J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncn(n1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c(cn2)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 83J "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione" 83J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83J "Create component" 2016-12-21 RCSB 83J "Initial release" 2017-08-30 RCSB #