data_VMC # _chem_comp.id VMC _chem_comp.name "2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-06 _chem_comp.pdbx_modified_date 2020-03-13 _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 377.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VMC _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 6U77 _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 VMC O26 O1 O 0 1 N N N -22.349 -15.643 -27.864 0.252 4.374 -0.680 O26 VMC 1 VMC C22 C1 C 0 1 Y N N -22.103 -16.584 -26.906 0.312 3.037 -0.439 C22 VMC 2 VMC C21 C2 C 0 1 Y N N -21.144 -17.555 -27.216 -0.564 2.178 -1.085 C21 VMC 3 VMC C20 C3 C 0 1 Y N N -20.819 -18.552 -26.302 -0.507 0.821 -0.843 C20 VMC 4 VMC C23 C4 C 0 1 Y N N -22.745 -16.603 -25.643 1.258 2.534 0.452 C23 VMC 5 VMC O27 O2 O 0 1 N N N -23.711 -15.704 -25.201 2.119 3.379 1.079 O27 VMC 6 VMC C28 C5 C 0 1 N N N -24.002 -14.377 -25.668 3.062 2.794 1.980 C28 VMC 7 VMC C24 C6 C 0 1 Y N N -22.405 -17.620 -24.737 1.320 1.175 0.699 C24 VMC 8 VMC C19 C7 C 0 1 Y N N -21.439 -18.577 -25.057 0.434 0.310 0.053 C19 VMC 9 VMC C9 C8 C 0 1 Y N N -21.106 -19.661 -24.094 0.495 -1.143 0.313 C9 VMC 10 VMC C10 C9 C 0 1 Y N N -20.103 -19.703 -22.991 1.596 -1.966 0.164 C10 VMC 11 VMC C13 C10 C 0 1 Y N N -19.126 -18.673 -22.530 2.944 -1.553 -0.290 C13 VMC 12 VMC C18 C11 C 0 1 Y N N -18.369 -17.932 -23.443 3.084 -0.547 -1.245 C18 VMC 13 VMC C17 C12 C 0 1 Y N N -17.445 -16.986 -22.979 4.343 -0.167 -1.664 C17 VMC 14 VMC C16 C13 C 0 1 Y N N -17.268 -16.783 -21.608 5.465 -0.781 -1.138 C16 VMC 15 VMC C15 C14 C 0 1 Y N N -18.016 -17.532 -20.696 5.333 -1.781 -0.190 C15 VMC 16 VMC C14 C15 C 0 1 Y N N -18.940 -18.476 -21.155 4.080 -2.165 0.241 C14 VMC 17 VMC N11 N1 N 0 1 Y N N -20.225 -20.927 -22.433 1.218 -3.212 0.507 N11 VMC 18 VMC C12 C16 C 0 1 Y N N -21.190 -21.606 -23.093 -0.038 -3.208 0.855 C12 VMC 19 VMC N8 N2 N 0 1 Y N N -21.725 -20.850 -24.080 -0.528 -1.946 0.758 N8 VMC 20 VMC C7 C17 C 0 1 N N N -22.795 -21.280 -25.000 -1.896 -1.520 1.065 C7 VMC 21 VMC C6 C18 C 0 1 N N N -24.164 -20.624 -24.784 -2.775 -1.693 -0.175 C6 VMC 22 VMC C3 C19 C 0 1 N N S -24.568 -20.375 -23.329 -4.175 -1.146 0.112 C3 VMC 23 VMC N2 N3 N 0 1 N N N -25.959 -19.867 -23.239 -4.114 0.315 0.303 N2 VMC 24 VMC C25 C20 C 0 1 N N N -26.112 -18.421 -23.519 -4.578 0.690 1.645 C25 VMC 25 VMC C4 C21 C 0 1 N N N -24.557 -21.656 -22.497 -5.100 -1.411 -1.095 C4 VMC 26 VMC C5 C22 C 0 1 N N N -25.752 -21.566 -21.561 -5.959 -0.121 -1.166 C5 VMC 27 VMC C1 C23 C 0 1 N N N -26.455 -20.258 -21.901 -4.936 0.961 -0.742 C1 VMC 28 VMC H1 H1 H 0 1 N N N -23.011 -15.038 -27.551 0.811 4.667 -1.414 H1 VMC 29 VMC H2 H2 H 0 1 N N N -20.650 -17.530 -28.176 -1.292 2.572 -1.778 H2 VMC 30 VMC H3 H3 H 0 1 N N N -20.088 -19.304 -26.558 -1.191 0.154 -1.347 H3 VMC 31 VMC H4 H4 H 0 1 N N N -24.835 -13.957 -25.085 3.686 3.576 2.411 H4 VMC 32 VMC H5 H5 H 0 1 N N N -23.112 -13.742 -25.546 2.529 2.274 2.776 H5 VMC 33 VMC H6 H6 H 0 1 N N N -24.282 -14.416 -26.731 3.689 2.085 1.439 H6 VMC 34 VMC H7 H7 H 0 1 N N N -22.898 -17.663 -23.777 2.052 0.783 1.389 H7 VMC 35 VMC H8 H8 H 0 1 N N N -18.496 -18.089 -24.504 2.209 -0.066 -1.657 H8 VMC 36 VMC H9 H9 H 0 1 N N N -16.866 -16.410 -23.686 4.452 0.612 -2.404 H9 VMC 37 VMC H10 H10 H 0 1 N N N -16.557 -16.051 -21.255 6.448 -0.480 -1.468 H10 VMC 38 VMC H11 H11 H 0 1 N N N -17.880 -17.382 -19.635 6.212 -2.257 0.217 H11 VMC 39 VMC H12 H12 H 0 1 N N N -19.513 -19.056 -20.447 3.978 -2.942 0.985 H12 VMC 40 VMC H13 H13 H 0 1 N N N -21.493 -22.617 -22.863 -0.599 -4.072 1.177 H13 VMC 41 VMC H14 H14 H 0 1 N N N -22.920 -22.367 -24.888 -2.292 -2.128 1.878 H14 VMC 42 VMC H15 H15 H 0 1 N N N -22.470 -21.052 -26.026 -1.891 -0.472 1.364 H15 VMC 43 VMC H16 H16 H 0 1 N N N -24.157 -19.654 -25.302 -2.336 -1.147 -1.010 H16 VMC 44 VMC H17 H17 H 0 1 N N N -24.925 -21.276 -25.237 -2.843 -2.751 -0.428 H17 VMC 45 VMC H18 H18 H 0 1 N N N -23.876 -19.647 -22.881 -4.582 -1.620 1.005 H18 VMC 46 VMC H20 H20 H 0 1 N N N -27.172 -18.140 -23.428 -3.946 0.213 2.395 H20 VMC 47 VMC H21 H21 H 0 1 N N N -25.516 -17.843 -22.797 -4.522 1.773 1.760 H21 VMC 48 VMC H22 H22 H 0 1 N N N -25.762 -18.206 -24.539 -5.609 0.363 1.778 H22 VMC 49 VMC H23 H23 H 0 1 N N N -24.650 -22.536 -23.151 -4.516 -1.535 -2.007 H23 VMC 50 VMC H24 H24 H 0 1 N N N -23.624 -21.727 -21.918 -5.727 -2.283 -0.915 H24 VMC 51 VMC H25 H25 H 0 1 N N N -26.429 -22.417 -21.723 -6.316 0.055 -2.181 H25 VMC 52 VMC H26 H26 H 0 1 N N N -25.417 -21.559 -20.513 -6.792 -0.168 -0.464 H26 VMC 53 VMC H27 H27 H 0 1 N N N -26.205 -19.485 -21.159 -5.451 1.832 -0.335 H27 VMC 54 VMC H28 H28 H 0 1 N N N -27.545 -20.404 -21.925 -4.314 1.249 -1.590 H28 VMC 55 # # 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 VMC O26 C22 SING N N 1 VMC C21 C22 DOUB Y N 2 VMC C21 C20 SING Y N 3 VMC C22 C23 SING Y N 4 VMC C20 C19 DOUB Y N 5 VMC C28 O27 SING N N 6 VMC C23 O27 SING N N 7 VMC C23 C24 DOUB Y N 8 VMC C19 C24 SING Y N 9 VMC C19 C9 SING N N 10 VMC C7 C6 SING N N 11 VMC C7 N8 SING N N 12 VMC C6 C3 SING N N 13 VMC C9 N8 SING Y N 14 VMC C9 C10 DOUB Y N 15 VMC N8 C12 SING Y N 16 VMC C25 N2 SING N N 17 VMC C18 C17 DOUB Y N 18 VMC C18 C13 SING Y N 19 VMC C3 N2 SING N N 20 VMC C3 C4 SING N N 21 VMC N2 C1 SING N N 22 VMC C12 N11 DOUB Y N 23 VMC C10 C13 SING N N 24 VMC C10 N11 SING Y N 25 VMC C17 C16 SING Y N 26 VMC C13 C14 DOUB Y N 27 VMC C4 C5 SING N N 28 VMC C1 C5 SING N N 29 VMC C16 C15 DOUB Y N 30 VMC C14 C15 SING Y N 31 VMC O26 H1 SING N N 32 VMC C21 H2 SING N N 33 VMC C20 H3 SING N N 34 VMC C28 H4 SING N N 35 VMC C28 H5 SING N N 36 VMC C28 H6 SING N N 37 VMC C24 H7 SING N N 38 VMC C18 H8 SING N N 39 VMC C17 H9 SING N N 40 VMC C16 H10 SING N N 41 VMC C15 H11 SING N N 42 VMC C14 H12 SING N N 43 VMC C12 H13 SING N N 44 VMC C7 H14 SING N N 45 VMC C7 H15 SING N N 46 VMC C6 H16 SING N N 47 VMC C6 H17 SING N N 48 VMC C3 H18 SING N N 49 VMC C25 H20 SING N N 50 VMC C25 H21 SING N N 51 VMC C25 H22 SING N N 52 VMC C4 H23 SING N N 53 VMC C4 H24 SING N N 54 VMC C5 H25 SING N N 55 VMC C5 H26 SING N N 56 VMC C1 H27 SING N N 57 VMC C1 H28 SING N N 58 # # 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 VMC SMILES ACDLabs 12.01 "Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C" VMC InChI InChI 1.03 "InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1" VMC InChIKey InChI 1.03 YGPHAIXUDLLWHC-IBGZPJMESA-N VMC SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C)cnc2c4ccccc4" VMC SMILES CACTVS 3.385 "COc1cc(ccc1O)c2n(CC[CH]3CCCN3C)cnc2c4ccccc4" VMC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4" VMC SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCC1CCn2cnc(c2c3ccc(c(c3)OC)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 VMC "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol" VMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methoxy-4-[3-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethyl]-5-phenyl-imidazol-4-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VMC "Create component" 2019-09-06 RCSB VMC "Initial release" 2020-03-18 RCSB ##