data_A9G # _chem_comp.id A9G _chem_comp.name "1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-12 _chem_comp.pdbx_modified_date 2018-06-22 _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 526.672 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9G _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 5WFD _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 A9G C24 C1 C 0 1 Y N N 22.647 -0.413 -24.019 0.235 -0.448 -0.568 C24 A9G 1 A9G C25 C2 C 0 1 Y N N 23.483 -0.162 -22.855 -1.052 -0.858 -0.221 C25 A9G 2 A9G C26 C3 C 0 1 Y N N 23.149 -0.726 -21.566 -2.134 0.148 -0.087 C26 A9G 3 A9G C28 C4 C 0 1 Y N N 23.277 -0.791 -19.177 -2.912 2.404 -0.177 C28 A9G 4 A9G C27 C5 C 0 1 Y N N 23.639 -0.180 -20.386 -1.873 1.505 -0.313 C27 A9G 5 A9G C20 C6 C 0 1 N N N 22.984 -7.133 -29.250 5.735 5.515 1.827 C20 A9G 6 A9G C19 C7 C 0 1 N N N 22.382 -5.801 -28.814 5.411 4.226 1.117 C19 A9G 7 A9G C22 C8 C 0 1 N N N 20.907 -4.587 -27.424 4.429 3.121 -0.711 C22 A9G 8 A9G C18 C9 C 0 1 N N N 22.811 -4.624 -29.459 5.800 3.047 1.657 C18 A9G 9 A9G C17 C10 C 0 1 N N N 22.680 -2.069 -29.757 5.929 0.527 1.595 C17 A9G 10 A9G C16 C11 C 0 1 N N N 22.265 -3.393 -29.085 5.501 1.845 1.002 C16 A9G 11 A9G C11 C12 C 0 1 N N N 22.022 -0.183 -26.495 2.614 -0.953 -1.069 C11 A9G 12 A9G C10 C13 C 0 1 Y N N 22.971 0.132 -25.286 1.253 -1.384 -0.701 C10 A9G 13 A9G C15 C14 C 0 1 N N N 21.291 -3.385 -28.051 4.818 1.880 -0.178 C15 A9G 14 A9G C14 C15 C 0 1 N N N 20.702 -2.019 -27.627 4.483 0.602 -0.903 C14 A9G 15 A9G C01 C16 C 0 1 N N N 26.544 4.869 -24.075 -2.372 -6.891 2.125 C01 A9G 16 A9G C02 C17 C 0 1 N N N 26.624 3.693 -23.092 -1.135 -6.109 1.681 C02 A9G 17 A9G C03 C18 C 0 1 N N S 27.097 2.382 -23.762 -1.441 -5.367 0.378 C03 A9G 18 A9G C04 C19 C 0 1 N N N 28.394 2.614 -24.599 -1.701 -6.381 -0.738 C04 A9G 19 A9G C06 C20 C 0 1 Y N N 25.960 2.216 -25.985 0.971 -4.969 -0.232 C06 A9G 20 A9G C07 C21 C 0 1 Y N N 24.807 1.615 -26.529 1.764 -3.927 -0.535 C07 A9G 21 A9G C08 C22 C 0 1 N N N 24.383 1.715 -27.992 3.231 -3.997 -0.872 C08 A9G 22 A9G C09 C23 C 0 1 Y N N 24.168 0.922 -25.441 0.976 -2.751 -0.482 C09 A9G 23 A9G C29 C24 C 0 1 Y N N 22.438 -1.934 -19.194 -4.174 1.936 0.177 C29 A9G 24 A9G C31 C25 C 0 1 N N N 22.754 -2.336 -16.633 -5.414 3.616 -0.916 C31 A9G 25 A9G C32 C26 C 0 1 N N N 21.938 -2.698 -15.387 -6.525 4.647 -0.697 C32 A9G 26 A9G C34 C27 C 0 1 N N N 20.293 -3.945 -16.475 -7.576 3.172 0.909 C34 A9G 27 A9G C35 C28 C 0 1 N N N 20.640 -3.160 -17.764 -6.465 2.142 0.691 C35 A9G 28 A9G C37 C29 C 0 1 Y N N 22.326 -1.858 -21.504 -3.423 -0.245 0.260 C37 A9G 29 A9G C38 C30 C 0 1 Y N N 24.636 0.606 -23.002 -1.329 -2.204 0.002 C38 A9G 30 A9G C39 C31 C 0 1 Y N N 24.973 1.151 -24.305 -0.326 -3.153 -0.132 C39 A9G 31 A9G N05 N1 N 0 1 Y N N 26.033 1.922 -24.678 -0.298 -4.525 0.016 N05 A9G 32 A9G N13 N2 N 0 1 N N N 21.577 -1.567 -26.567 3.130 0.174 -0.538 N13 A9G 33 A9G N21 N3 N 0 1 N N N 21.464 -5.763 -27.828 4.726 4.259 -0.054 N21 A9G 34 A9G N30 N4 N 0 1 N N N 22.036 -2.615 -17.920 -5.225 2.835 0.314 N30 A9G 35 A9G N33 N5 N 0 1 N N N 21.339 -3.983 -15.546 -7.765 3.954 -0.321 N33 A9G 36 A9G N36 N6 N 0 1 Y N N 21.998 -2.422 -20.323 -4.388 0.645 0.379 N36 A9G 37 A9G O12 O1 O 0 1 N N N 21.652 0.630 -27.299 3.271 -1.613 -1.850 O12 A9G 38 A9G O23 O2 O 0 1 N N N 20.094 -4.574 -26.545 3.817 3.168 -1.766 O23 A9G 39 A9G H1 H1 H 0 1 N N N 21.764 -1.026 -23.915 0.439 0.599 -0.739 H1 A9G 40 A9G H2 H2 H 0 1 N N N 23.635 -0.394 -18.239 -2.747 3.458 -0.343 H2 A9G 41 A9G H3 H3 H 0 1 N N N 24.280 0.689 -20.400 -0.884 1.839 -0.587 H3 A9G 42 A9G H4 H4 H 0 1 N N N 22.546 -7.947 -28.653 5.343 6.355 1.254 H4 A9G 43 A9G H5 H5 H 0 1 N N N 22.767 -7.302 -30.315 5.281 5.508 2.818 H5 A9G 44 A9G H6 H6 H 0 1 N N N 24.073 -7.111 -29.097 6.817 5.614 1.924 H6 A9G 45 A9G H7 H7 H 0 1 N N N 23.557 -4.673 -30.238 6.340 3.034 2.592 H7 A9G 46 A9G H8 H8 H 0 1 N N N 22.123 -1.236 -29.303 6.457 0.705 2.531 H8 A9G 47 A9G H9 H9 H 0 1 N N N 23.759 -1.909 -29.615 5.050 -0.089 1.785 H9 A9G 48 A9G H10 H10 H 0 1 N N N 22.454 -2.117 -30.833 6.590 0.012 0.897 H10 A9G 49 A9G H12 H12 H 0 1 N N N 20.712 -1.312 -28.469 4.533 0.771 -1.979 H12 A9G 50 A9G H13 H13 H 0 1 N N N 19.672 -2.136 -27.259 5.197 -0.172 -0.623 H13 A9G 51 A9G H14 H14 H 0 1 N N N 26.203 5.770 -23.543 -2.155 -7.419 3.053 H14 A9G 52 A9G H15 H15 H 0 1 N N N 27.538 5.053 -24.508 -3.200 -6.200 2.286 H15 A9G 53 A9G H16 H16 H 0 1 N N N 25.833 4.627 -24.879 -2.645 -7.610 1.352 H16 A9G 54 A9G H17 H17 H 0 1 N N N 27.331 3.953 -22.290 -0.863 -5.390 2.453 H17 A9G 55 A9G H18 H18 H 0 1 N N N 25.626 3.527 -22.661 -0.307 -6.800 1.519 H18 A9G 56 A9G H19 H19 H 0 1 N N N 27.293 1.624 -22.989 -2.323 -4.742 0.515 H19 A9G 57 A9G H20 H20 H 0 1 N N N 29.202 2.958 -23.936 -0.818 -7.005 -0.874 H20 A9G 58 A9G H21 H21 H 0 1 N N N 28.692 1.672 -25.082 -2.551 -7.007 -0.468 H21 A9G 59 A9G H22 H22 H 0 1 N N N 28.202 3.376 -25.369 -1.919 -5.852 -1.666 H22 A9G 60 A9G H23 H23 H 0 1 N N N 26.671 2.817 -26.533 1.288 -6.001 -0.191 H23 A9G 61 A9G H24 H24 H 0 1 N N N 24.830 0.887 -28.561 3.355 -4.017 -1.955 H24 A9G 62 A9G H25 H25 H 0 1 N N N 23.287 1.657 -28.061 3.739 -3.122 -0.465 H25 A9G 63 A9G H26 H26 H 0 1 N N N 24.726 2.673 -28.408 3.661 -4.900 -0.440 H26 A9G 64 A9G H27 H27 H 0 1 N N N 23.686 -2.920 -16.621 -5.693 2.949 -1.731 H27 A9G 65 A9G H28 H28 H 0 1 N N N 22.993 -1.263 -16.593 -4.486 4.130 -1.167 H28 A9G 66 A9G H29 H29 H 0 1 N N N 22.602 -2.713 -14.510 -6.234 5.331 0.100 H29 A9G 67 A9G H30 H30 H 0 1 N N N 21.150 -1.946 -15.238 -6.686 5.208 -1.617 H30 A9G 68 A9G H31 H31 H 0 1 N N N 19.423 -3.468 -16.000 -8.504 2.658 1.160 H31 A9G 69 A9G H32 H32 H 0 1 N N N 20.038 -4.978 -16.754 -7.298 3.840 1.725 H32 A9G 70 A9G H33 H33 H 0 1 N N N 19.950 -2.305 -17.819 -6.304 1.581 1.611 H33 A9G 71 A9G H34 H34 H 0 1 N N N 20.458 -3.834 -18.614 -6.756 1.458 -0.107 H34 A9G 72 A9G H35 H35 H 0 1 N N N 21.947 -2.288 -22.419 -3.635 -1.290 0.432 H35 A9G 73 A9G H36 H36 H 0 1 N N N 25.275 0.795 -22.152 -2.329 -2.510 0.271 H36 A9G 74 A9G H37 H37 H 0 1 N N N 21.882 -2.217 -25.871 2.606 0.700 0.085 H37 A9G 75 A9G H38 H38 H 0 1 N N N 20.980 -4.286 -14.663 -8.095 3.368 -1.074 H38 A9G 76 A9G H11 H11 H 0 1 N N N 21.186 -6.615 -27.384 4.451 5.112 -0.425 H11 A9G 77 # 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 A9G C17 C16 SING N N 1 A9G C18 C16 SING N N 2 A9G C18 C19 DOUB N N 3 A9G C20 C19 SING N N 4 A9G C16 C15 DOUB N N 5 A9G C19 N21 SING N N 6 A9G C15 C14 SING N N 7 A9G C15 C22 SING N N 8 A9G C08 C07 SING N N 9 A9G N21 C22 SING N N 10 A9G C14 N13 SING N N 11 A9G C22 O23 DOUB N N 12 A9G O12 C11 DOUB N N 13 A9G N13 C11 SING N N 14 A9G C07 C06 DOUB Y N 15 A9G C07 C09 SING Y N 16 A9G C11 C10 SING N N 17 A9G C06 N05 SING Y N 18 A9G C09 C10 DOUB Y N 19 A9G C09 C39 SING Y N 20 A9G C10 C24 SING Y N 21 A9G N05 C39 SING Y N 22 A9G N05 C03 SING N N 23 A9G C04 C03 SING N N 24 A9G C39 C38 DOUB Y N 25 A9G C01 C02 SING N N 26 A9G C24 C25 DOUB Y N 27 A9G C03 C02 SING N N 28 A9G C38 C25 SING Y N 29 A9G C25 C26 SING N N 30 A9G C26 C37 DOUB Y N 31 A9G C26 C27 SING Y N 32 A9G C37 N36 SING Y N 33 A9G C27 C28 DOUB Y N 34 A9G N36 C29 DOUB Y N 35 A9G C29 C28 SING Y N 36 A9G C29 N30 SING N N 37 A9G N30 C35 SING N N 38 A9G N30 C31 SING N N 39 A9G C35 C34 SING N N 40 A9G C31 C32 SING N N 41 A9G C34 N33 SING N N 42 A9G N33 C32 SING N N 43 A9G C24 H1 SING N N 44 A9G C28 H2 SING N N 45 A9G C27 H3 SING N N 46 A9G C20 H4 SING N N 47 A9G C20 H5 SING N N 48 A9G C20 H6 SING N N 49 A9G C18 H7 SING N N 50 A9G C17 H8 SING N N 51 A9G C17 H9 SING N N 52 A9G C17 H10 SING N N 53 A9G C14 H12 SING N N 54 A9G C14 H13 SING N N 55 A9G C01 H14 SING N N 56 A9G C01 H15 SING N N 57 A9G C01 H16 SING N N 58 A9G C02 H17 SING N N 59 A9G C02 H18 SING N N 60 A9G C03 H19 SING N N 61 A9G C04 H20 SING N N 62 A9G C04 H21 SING N N 63 A9G C04 H22 SING N N 64 A9G C06 H23 SING N N 65 A9G C08 H24 SING N N 66 A9G C08 H25 SING N N 67 A9G C08 H26 SING N N 68 A9G C31 H27 SING N N 69 A9G C31 H28 SING N N 70 A9G C32 H29 SING N N 71 A9G C32 H30 SING N N 72 A9G C34 H31 SING N N 73 A9G C34 H32 SING N N 74 A9G C35 H33 SING N N 75 A9G C35 H34 SING N N 76 A9G C37 H35 SING N N 77 A9G C38 H36 SING N N 78 A9G N13 H37 SING N N 79 A9G N33 H38 SING N N 80 A9G N21 H11 SING N N 81 # 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 A9G SMILES ACDLabs 12.01 "c3c(c1cnc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)=CC=4C)=O)c(cn5C(CC)C)C" A9G InChI InChI 1.03 "InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1" A9G InChIKey InChI 1.03 FKSFKBQGSFSOSM-QFIPXVFZSA-N A9G SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5" A9G SMILES CACTVS 3.385 "CC[CH](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5" A9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C" A9G SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C" # 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 A9G "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide" A9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S})-butan-2-yl]-~{N}-[(4,6-dimethyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-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 A9G "Create component" 2017-07-12 RCSB A9G "Modify aromatic_flag" 2017-07-12 RCSB A9G "Initial release" 2018-06-27 RCSB #