data_NV2 # _chem_comp.id NV2 _chem_comp.name "5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 426.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NV2 _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 6TPZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NV2 C15 C1 C 0 1 N N N -0.999 10.587 -25.215 -1.547 -1.653 -3.786 C15 NV2 1 NV2 C20 C2 C 0 1 Y N N -4.390 8.312 -22.155 -0.778 0.581 0.240 C20 NV2 2 NV2 C22 C3 C 0 1 Y N N -3.544 6.325 -22.102 1.395 0.704 0.372 C22 NV2 3 NV2 C26 C4 C 0 1 Y N N -2.448 4.674 -24.052 3.386 -1.232 0.245 C26 NV2 4 NV2 C28 C5 C 0 1 Y N N -2.924 5.920 -24.411 2.065 -1.608 0.125 C28 NV2 5 NV2 C01 C6 C 0 1 N N N -7.352 7.552 -26.045 -3.810 -3.483 1.970 C01 NV2 6 NV2 O05 O1 O 0 1 N N N -6.400 8.046 -25.115 -2.841 -3.266 0.942 O05 NV2 7 NV2 C06 C7 C 0 1 N N N -5.117 8.207 -25.685 -2.138 -2.027 1.058 C06 NV2 8 NV2 C09 C8 C 0 1 N N N -4.192 8.869 -24.673 -1.133 -1.902 -0.089 C09 NV2 9 NV2 C11 C9 C 0 1 N N N -2.872 9.186 -25.347 -1.885 -1.798 -1.417 C11 NV2 10 NV2 O14 O2 O 0 1 N N N -2.185 10.144 -24.578 -0.946 -1.751 -2.494 O14 NV2 11 NV2 N19 N1 N 0 1 Y N N -4.015 8.024 -23.452 -0.317 -0.701 0.106 N19 NV2 12 NV2 N21 N2 N 0 1 Y N N -4.137 7.319 -21.317 0.233 1.402 0.393 N21 NV2 13 NV2 C23 C10 C 0 1 Y N N -3.062 5.062 -21.752 2.739 1.075 0.489 C23 NV2 14 NV2 C25 C11 C 0 1 Y N N -2.505 4.225 -22.731 3.724 0.108 0.427 C25 NV2 15 NV2 C30 C12 C 0 1 Y N N -3.468 6.730 -23.426 1.064 -0.650 0.189 C30 NV2 16 NV2 N31 N3 N 0 1 N N N -2.018 2.966 -22.408 5.069 0.475 0.548 N31 NV2 17 NV2 C32 C13 C 0 1 N N N -2.505 1.838 -23.207 5.433 1.479 -0.462 C32 NV2 18 NV2 C35 C14 C 0 1 N N N -1.631 0.630 -22.999 6.892 1.896 -0.256 C35 NV2 19 NV2 O38 O3 O 0 1 N N N -1.545 0.281 -21.626 7.727 0.737 -0.318 O38 NV2 20 NV2 C39 C15 C 0 1 N N N -0.971 1.355 -20.895 7.400 -0.261 0.653 C39 NV2 21 NV2 C42 C16 C 0 1 N N N -1.810 2.607 -20.995 5.947 -0.700 0.456 C42 NV2 22 NV2 C45 C17 C 0 1 N N N -4.998 9.569 -21.751 -2.200 0.981 0.210 C45 NV2 23 NV2 C46 C18 C 0 1 N N N -6.132 9.580 -20.878 -2.949 1.040 1.408 C46 NV2 24 NV2 C48 C19 C 0 1 N N N -6.722 10.726 -20.490 -4.257 1.411 1.352 C48 NV2 25 NV2 C49 C20 C 0 1 N N N -7.918 10.739 -19.587 -5.080 1.484 2.613 C49 NV2 26 NV2 C53 C21 C 0 1 N N N -6.198 12.001 -20.939 -4.835 1.727 0.110 C53 NV2 27 NV2 O54 O4 O 0 1 N N N -6.683 13.086 -20.645 -6.007 2.061 0.054 O54 NV2 28 NV2 N55 N4 N 0 1 N N N -5.073 11.954 -21.768 -4.104 1.664 -1.018 N55 NV2 29 NV2 C56 C22 C 0 1 N N N -4.520 13.228 -22.236 -4.728 1.999 -2.301 C56 NV2 30 NV2 C60 C23 C 0 1 N N N -4.505 10.772 -22.146 -2.805 1.304 -0.985 C60 NV2 31 NV2 H1 H1 H 0 1 N N N -0.497 11.332 -24.580 -0.768 -1.623 -4.548 H1 NV2 32 NV2 H2 H2 H 0 1 N N N -0.328 9.731 -25.376 -2.187 -2.519 -3.955 H2 NV2 33 NV2 H3 H3 H 0 1 N N N -1.251 11.042 -26.184 -2.145 -0.743 -3.841 H3 NV2 34 NV2 H4 H4 H 0 1 N N N -2.022 4.033 -24.810 4.163 -1.980 0.199 H4 NV2 35 NV2 H5 H5 H 0 1 N N N -2.874 6.256 -25.436 1.810 -2.648 -0.019 H5 NV2 36 NV2 H6 H6 H 0 1 N N N -8.329 7.446 -25.550 -3.315 -3.483 2.941 H6 NV2 37 NV2 H7 H7 H 0 1 N N N -7.442 8.255 -26.886 -4.554 -2.687 1.941 H7 NV2 38 NV2 H8 H8 H 0 1 N N N -7.023 6.572 -26.420 -4.299 -4.444 1.811 H8 NV2 39 NV2 H9 H9 H 0 1 N N N -4.713 7.222 -25.962 -2.848 -1.201 1.010 H9 NV2 40 NV2 H10 H10 H 0 1 N N N -5.191 8.839 -26.582 -1.609 -1.997 2.010 H10 NV2 41 NV2 H11 H11 H 0 1 N N N -4.653 9.820 -24.368 -0.488 -2.780 -0.104 H11 NV2 42 NV2 H12 H12 H 0 1 N N N -2.267 8.270 -25.423 -2.532 -2.667 -1.538 H12 NV2 43 NV2 H13 H13 H 0 1 N N N -3.059 9.586 -26.354 -2.489 -0.891 -1.423 H13 NV2 44 NV2 H14 H14 H 0 1 N N N -3.118 4.729 -20.726 3.005 2.112 0.628 H14 NV2 45 NV2 H15 H15 H 0 1 N N N -2.492 2.116 -24.271 5.314 1.053 -1.458 H15 NV2 46 NV2 H16 H16 H 0 1 N N N -3.534 1.597 -22.904 4.787 2.351 -0.359 H16 NV2 47 NV2 H17 H17 H 0 1 N N N -2.054 -0.218 -23.558 7.184 2.597 -1.038 H17 NV2 48 NV2 H18 H18 H 0 1 N N N -0.621 0.850 -23.376 7.000 2.371 0.719 H18 NV2 49 NV2 H19 H19 H 0 1 N N N -0.889 1.064 -19.837 8.060 -1.120 0.529 H19 NV2 50 NV2 H20 H20 H 0 1 N N N 0.032 1.564 -21.296 7.524 0.151 1.655 H20 NV2 51 NV2 H21 H21 H 0 1 N N N -1.294 3.432 -20.482 5.675 -1.418 1.230 H21 NV2 52 NV2 H22 H22 H 0 1 N N N -2.785 2.431 -20.517 5.836 -1.161 -0.525 H22 NV2 53 NV2 H23 H23 H 0 1 N N N -6.526 8.641 -20.520 -2.489 0.794 2.354 H23 NV2 54 NV2 H24 H24 H 0 1 N N N -8.197 9.706 -19.333 -5.004 2.484 3.039 H24 NV2 55 NV2 H25 H25 H 0 1 N N N -7.676 11.290 -18.666 -6.122 1.266 2.380 H25 NV2 56 NV2 H26 H26 H 0 1 N N N -8.758 11.231 -20.099 -4.708 0.754 3.332 H26 NV2 57 NV2 H27 H27 H 0 1 N N N -5.113 14.059 -21.825 -5.771 2.269 -2.139 H27 NV2 58 NV2 H28 H28 H 0 1 N N N -3.477 13.320 -21.900 -4.201 2.839 -2.754 H28 NV2 59 NV2 H29 H29 H 0 1 N N N -4.555 13.261 -23.335 -4.676 1.137 -2.966 H29 NV2 60 NV2 H30 H30 H 0 1 N N N -3.632 10.794 -22.782 -2.237 1.260 -1.903 H30 NV2 61 # # 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 NV2 C01 O05 SING N N 1 NV2 C06 O05 SING N N 2 NV2 C06 C09 SING N N 3 NV2 C11 C09 SING N N 4 NV2 C11 O14 SING N N 5 NV2 C15 O14 SING N N 6 NV2 C09 N19 SING N N 7 NV2 C28 C26 DOUB Y N 8 NV2 C28 C30 SING Y N 9 NV2 C26 C25 SING Y N 10 NV2 N19 C30 SING Y N 11 NV2 N19 C20 SING Y N 12 NV2 C30 C22 DOUB Y N 13 NV2 C32 C35 SING N N 14 NV2 C32 N31 SING N N 15 NV2 C35 O38 SING N N 16 NV2 C25 N31 SING N N 17 NV2 C25 C23 DOUB Y N 18 NV2 N31 C42 SING N N 19 NV2 C56 N55 SING N N 20 NV2 C20 C45 SING N N 21 NV2 C20 N21 DOUB Y N 22 NV2 C60 N55 SING N N 23 NV2 C60 C45 DOUB N N 24 NV2 C22 C23 SING Y N 25 NV2 C22 N21 SING Y N 26 NV2 N55 C53 SING N N 27 NV2 C45 C46 SING N N 28 NV2 O38 C39 SING N N 29 NV2 C42 C39 SING N N 30 NV2 C53 O54 DOUB N N 31 NV2 C53 C48 SING N N 32 NV2 C46 C48 DOUB N N 33 NV2 C48 C49 SING N N 34 NV2 C15 H1 SING N N 35 NV2 C15 H2 SING N N 36 NV2 C15 H3 SING N N 37 NV2 C26 H4 SING N N 38 NV2 C28 H5 SING N N 39 NV2 C01 H6 SING N N 40 NV2 C01 H7 SING N N 41 NV2 C01 H8 SING N N 42 NV2 C06 H9 SING N N 43 NV2 C06 H10 SING N N 44 NV2 C09 H11 SING N N 45 NV2 C11 H12 SING N N 46 NV2 C11 H13 SING N N 47 NV2 C23 H14 SING N N 48 NV2 C32 H15 SING N N 49 NV2 C32 H16 SING N N 50 NV2 C35 H17 SING N N 51 NV2 C35 H18 SING N N 52 NV2 C39 H19 SING N N 53 NV2 C39 H20 SING N N 54 NV2 C42 H21 SING N N 55 NV2 C42 H22 SING N N 56 NV2 C46 H23 SING N N 57 NV2 C49 H24 SING N N 58 NV2 C49 H25 SING N N 59 NV2 C49 H26 SING N N 60 NV2 C56 H27 SING N N 61 NV2 C56 H28 SING N N 62 NV2 C56 H29 SING N N 63 NV2 C60 H30 SING N N 64 # # 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 NV2 InChI InChI 1.03 "InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3" NV2 InChIKey InChI 1.03 DDSHVVXWYKDTTQ-UHFFFAOYSA-N NV2 SMILES_CANONICAL CACTVS 3.385 "COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4" NV2 SMILES CACTVS 3.385 "COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4" NV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C(COC)COC)N4CCOCC4" NV2 SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C(COC)COC)N4CCOCC4" # _pdbx_chem_comp_identifier.comp_id NV2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-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 NV2 "Create component" 2019-12-16 PDBE NV2 "Initial release" 2020-01-15 RCSB NV2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NV2 _pdbx_chem_comp_synonyms.name "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##