data_G9V # _chem_comp.id G9V _chem_comp.name "6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _chem_comp.pdbx_modified_date 2018-11-09 _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 431.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9V _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 6DF7 _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 G9V C7 C1 C 0 1 Y N N 11.476 -30.743 89.279 2.297 1.655 0.159 C7 G9V 1 G9V C9 C2 C 0 1 Y N N 13.442 -29.318 89.417 0.918 -0.237 0.781 C9 G9V 2 G9V N2 N1 N 0 1 Y N N 9.669 -29.815 87.741 1.084 3.328 -1.329 N2 G9V 3 G9V C10 C3 C 0 1 Y N N 12.859 -28.384 88.561 -0.139 0.280 0.051 C10 G9V 4 G9V C6 C4 C 0 1 Y N N 10.886 -29.843 88.394 1.244 2.184 -0.570 C6 G9V 5 G9V C29 C5 C 0 1 N N N 11.835 -30.576 92.586 4.741 0.312 -0.308 C29 G9V 6 G9V N20 N2 N 0 1 Y N N 14.683 -25.554 85.080 -2.692 -3.387 -1.677 N20 G9V 7 G9V C18 C6 C 0 1 Y N N 13.363 -27.285 85.519 -0.719 -2.387 -1.662 C18 G9V 8 G9V C11 C7 C 0 1 N N N 13.651 -27.182 88.169 -1.430 -0.444 -0.002 C11 G9V 9 G9V C1 C8 C 0 1 N N N 8.603 -30.829 87.843 2.093 4.363 -1.567 C1 G9V 10 G9V C8 C9 C 0 1 Y N N 12.765 -30.490 89.780 2.139 0.445 0.833 C8 G9V 11 G9V C16 C10 C 0 1 Y N N 14.661 -25.688 86.454 -2.818 -2.300 -0.843 C16 G9V 12 G9V C5 C11 C 0 1 Y N N 11.557 -28.645 88.043 0.016 1.504 -0.633 C5 G9V 13 G9V O15 O1 O 0 1 N N N 16.043 -24.033 87.220 -4.963 -2.321 -0.086 O15 G9V 14 G9V N13 N3 N 0 1 N N N 15.089 -25.351 88.792 -3.695 -0.660 0.661 N13 G9V 15 G9V C24 C12 C 0 1 N N N 17.737 -24.864 91.515 -6.774 1.383 1.401 C24 G9V 16 G9V C25 C13 C 0 1 N N N 17.856 -25.517 92.659 -6.925 2.675 1.556 C25 G9V 17 G9V C32 C14 C 0 1 N N N 13.926 -31.745 94.256 6.245 -1.888 0.834 C32 G9V 18 G9V C17 C15 C 0 1 Y N N 13.825 -26.788 86.751 -1.577 -1.654 -0.821 C17 G9V 19 G9V C22 C16 C 0 1 N N N 15.782 -24.650 89.899 -4.820 -0.143 1.444 C22 G9V 20 G9V O31 O2 O 0 1 N N N 12.917 -30.838 94.731 6.562 -1.273 -0.416 O31 G9V 21 G9V C12 C17 C 0 1 N N N 14.291 -26.433 89.115 -2.503 -0.001 0.707 C12 G9V 22 G9V C19 C18 C 0 1 Y N N 13.884 -26.521 84.532 -1.419 -3.428 -2.158 C19 G9V 23 G9V C14 C19 C 0 1 N N N 15.294 -24.977 87.505 -3.875 -1.769 -0.078 C14 G9V 24 G9V N28 N4 N 0 1 N N N 12.876 -31.500 92.055 4.486 -0.215 1.042 N28 G9V 25 G9V C33 C20 C 0 1 N N N 13.424 -32.490 93.014 5.603 -0.849 1.760 C33 G9V 26 G9V C3 C21 C 0 1 Y N N 9.620 -28.639 87.041 -0.186 3.313 -1.812 C3 G9V 27 G9V C23 C22 C 0 1 N N N 16.984 -25.498 90.386 -5.617 0.850 0.596 C23 G9V 28 G9V C26 C23 C 0 1 N N N 13.344 -31.441 90.768 3.264 -0.119 1.604 C26 G9V 29 G9V C30 C24 C 0 1 N N N 12.450 -29.838 93.789 5.425 -0.784 -1.133 C30 G9V 30 G9V O27 O3 O 0 1 N N N 14.243 -32.183 90.414 3.090 -0.497 2.746 O27 G9V 31 G9V N4 N5 N 0 1 Y N N 10.729 -27.974 87.208 -0.807 2.244 -1.402 N4 G9V 32 G9V H1 H1 H 0 1 N N N 10.944 -31.634 89.580 3.241 2.178 0.201 H1 G9V 33 G9V H2 H2 H 0 1 N N N 14.432 -29.135 89.807 0.803 -1.174 1.306 H2 G9V 34 G9V H3 H3 H 0 1 N N N 11.542 -29.853 91.810 3.798 0.591 -0.778 H3 G9V 35 G9V H4 H4 H 0 1 N N N 10.952 -31.148 92.906 5.392 1.184 -0.245 H4 G9V 36 G9V H5 H5 H 0 1 N N N 15.197 -24.865 84.570 -3.395 -4.023 -1.885 H5 G9V 37 G9V H6 H6 H 0 1 N N N 12.705 -28.131 85.384 0.316 -2.159 -1.870 H6 G9V 38 G9V H7 H7 H 0 1 N N N 8.946 -31.660 88.477 2.667 4.113 -2.459 H7 G9V 39 G9V H8 H8 H 0 1 N N N 7.706 -30.374 88.288 1.601 5.325 -1.709 H8 G9V 40 G9V H9 H9 H 0 1 N N N 8.362 -31.209 86.839 2.763 4.421 -0.709 H9 G9V 41 G9V H10 H10 H 0 1 N N N 18.178 -23.885 91.396 -7.479 0.699 1.851 H10 G9V 42 G9V H11 H11 H 0 1 N N N 18.396 -25.072 93.481 -7.755 3.056 2.133 H11 G9V 43 G9V H12 H12 H 0 1 N N N 17.413 -26.496 92.771 -6.221 3.358 1.106 H12 G9V 44 G9V H13 H13 H 0 1 N N N 14.162 -32.473 95.046 5.547 -2.709 0.670 H13 G9V 45 G9V H14 H14 H 0 1 N N N 14.832 -31.178 93.998 7.156 -2.271 1.293 H14 G9V 46 G9V H15 H15 H 0 1 N N N 16.144 -23.674 89.543 -5.466 -0.969 1.740 H15 G9V 47 G9V H16 H16 H 0 1 N N N 15.080 -24.499 90.732 -4.442 0.361 2.334 H16 G9V 48 G9V H17 H17 H 0 1 N N N 14.169 -26.696 90.155 -2.410 0.887 1.315 H17 G9V 49 G9V H18 H18 H 0 1 N N N 13.699 -26.653 83.476 -1.032 -4.174 -2.837 H18 G9V 50 G9V H19 H19 H 0 1 N N N 12.636 -33.201 93.302 5.230 -1.338 2.660 H19 G9V 51 G9V H20 H20 H 0 1 N N N 14.258 -33.035 92.547 6.340 -0.093 2.032 H20 G9V 52 G9V H21 H21 H 0 1 N N N 8.785 -28.311 86.439 -0.618 4.077 -2.443 H21 G9V 53 G9V H22 H22 H 0 1 N N N 16.608 -26.476 90.722 -5.995 0.347 -0.294 H22 G9V 54 G9V H23 H23 H 0 1 N N N 17.675 -25.641 89.542 -4.970 1.676 0.299 H23 G9V 55 G9V H24 H24 H 0 1 N N N 13.293 -29.216 93.455 4.725 -1.601 -1.305 H24 G9V 56 G9V H25 H25 H 0 1 N N N 11.690 -29.201 94.265 5.748 -0.373 -2.090 H25 G9V 57 # 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 G9V C19 N20 SING Y N 1 G9V C19 C18 DOUB Y N 2 G9V N20 C16 SING Y N 3 G9V C18 C17 SING Y N 4 G9V C16 C17 DOUB Y N 5 G9V C16 C14 SING N N 6 G9V C17 C11 SING N N 7 G9V C3 N4 DOUB Y N 8 G9V C3 N2 SING Y N 9 G9V N4 C5 SING Y N 10 G9V O15 C14 DOUB N N 11 G9V C14 N13 SING N N 12 G9V N2 C1 SING N N 13 G9V N2 C6 SING Y N 14 G9V C5 C6 DOUB Y N 15 G9V C5 C10 SING Y N 16 G9V C11 C10 SING N N 17 G9V C11 C12 DOUB N N 18 G9V C6 C7 SING Y N 19 G9V C10 C9 DOUB Y N 20 G9V N13 C12 SING N N 21 G9V N13 C22 SING N N 22 G9V C7 C8 DOUB Y N 23 G9V C9 C8 SING Y N 24 G9V C8 C26 SING N N 25 G9V C22 C23 SING N N 26 G9V C23 C24 SING N N 27 G9V O27 C26 DOUB N N 28 G9V C26 N28 SING N N 29 G9V C24 C25 DOUB N N 30 G9V N28 C29 SING N N 31 G9V N28 C33 SING N N 32 G9V C29 C30 SING N N 33 G9V C33 C32 SING N N 34 G9V C30 O31 SING N N 35 G9V C32 O31 SING N N 36 G9V C7 H1 SING N N 37 G9V C9 H2 SING N N 38 G9V C29 H3 SING N N 39 G9V C29 H4 SING N N 40 G9V N20 H5 SING N N 41 G9V C18 H6 SING N N 42 G9V C1 H7 SING N N 43 G9V C1 H8 SING N N 44 G9V C1 H9 SING N N 45 G9V C24 H10 SING N N 46 G9V C25 H11 SING N N 47 G9V C25 H12 SING N N 48 G9V C32 H13 SING N N 49 G9V C32 H14 SING N N 50 G9V C22 H15 SING N N 51 G9V C22 H16 SING N N 52 G9V C12 H17 SING N N 53 G9V C19 H18 SING N N 54 G9V C33 H19 SING N N 55 G9V C33 H20 SING N N 56 G9V C3 H21 SING N N 57 G9V C23 H22 SING N N 58 G9V C23 H23 SING N N 59 G9V C30 H24 SING N N 60 G9V C30 H25 SING N N 61 # 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 G9V SMILES ACDLabs 12.01 "c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O" G9V InChI InChI 1.03 "InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3" G9V InChIKey InChI 1.03 XJRUWGFZGQNPPD-UHFFFAOYSA-N G9V SMILES_CANONICAL CACTVS 3.385 "Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5" G9V SMILES CACTVS 3.385 "Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5" G9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cnc2c1cc(cc2C3=CN(C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5" G9V SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cnc2c1cc(cc2C3=CN(C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5" # 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 G9V "SYSTEMATIC NAME" ACDLabs 12.01 "6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" G9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-but-3-enyl-4-(1-methyl-6-morpholin-4-ylcarbonyl-benzimidazol-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-7-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 G9V "Create component" 2018-05-17 RCSB G9V "Initial release" 2018-11-14 RCSB #