data_VG0 # _chem_comp.id VG0 _chem_comp.name "N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C32 H48 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 536.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VG0 _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 2VIE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VG0 C1 C1 C 0 1 N N N 30.279 1.115 34.474 30.279 1.115 34.474 C1 VG0 1 VG0 N2 N2 N 0 1 N N N 29.120 1.217 33.758 29.120 1.217 33.758 N2 VG0 2 VG0 C3 C3 C 0 1 N N S 28.855 2.225 32.722 28.855 2.225 32.722 C3 VG0 3 VG0 C4 C4 C 0 1 N N R 28.019 3.331 33.362 28.019 3.331 33.362 C4 VG0 4 VG0 C5 C5 C 0 1 N N N 28.194 1.480 31.530 28.194 1.480 31.530 C5 VG0 5 VG0 C6 C6 C 0 1 N N N 28.794 4.226 34.313 28.794 4.226 34.313 C6 VG0 6 VG0 O7 O7 O 0 1 N N N 31.219 1.892 34.314 31.219 1.892 34.314 O7 VG0 7 VG0 C8 C8 C 0 1 Y N N 30.354 0.008 35.422 30.354 0.008 35.422 C8 VG0 8 VG0 C9 C9 C 0 1 Y N N 30.922 0.157 36.707 30.922 0.157 36.707 C9 VG0 9 VG0 C10 C10 C 0 1 Y N N 30.993 -0.933 37.598 30.993 -0.933 37.598 C10 VG0 10 VG0 C11 C11 C 0 1 Y N N 30.480 -2.202 37.184 30.480 -2.202 37.184 C11 VG0 11 VG0 C12 C12 C 0 1 Y N N 29.904 -2.384 35.904 29.904 -2.384 35.904 C12 VG0 12 VG0 C13 C13 C 0 1 Y N N 29.844 -1.263 35.018 29.844 -1.263 35.018 C13 VG0 13 VG0 C14 C14 C 0 1 Y N N 28.849 0.154 31.213 28.849 0.154 31.213 C14 VG0 14 VG0 C15 C15 C 0 1 Y N N 30.253 0.064 30.987 30.253 0.064 30.987 C15 VG0 15 VG0 C16 C16 C 0 1 Y N N 30.860 -1.178 30.702 30.860 -1.178 30.702 C16 VG0 16 VG0 C17 C17 C 0 1 Y N N 30.072 -2.350 30.633 30.072 -2.350 30.633 C17 VG0 17 VG0 C18 C18 C 0 1 Y N N 28.678 -2.274 30.855 28.678 -2.274 30.855 C18 VG0 18 VG0 C19 C19 C 0 1 Y N N 28.069 -1.026 31.144 28.069 -1.026 31.144 C19 VG0 19 VG0 N20 N20 N 0 1 N N N 27.988 5.378 34.724 27.988 5.378 34.724 N20 VG0 20 VG0 O21 O21 O 0 1 N N N 27.497 4.158 32.336 27.497 4.158 32.336 O21 VG0 21 VG0 N38 N38 N 0 1 N N N 29.412 -3.624 35.523 29.412 -3.624 35.523 N38 VG0 22 VG0 C39 C39 C 0 1 N N N 28.794 -3.945 34.227 28.794 -3.945 34.227 C39 VG0 23 VG0 C40 C40 C 0 1 N N N 27.271 -3.927 34.346 27.271 -3.927 34.346 C40 VG0 24 VG0 N46 N46 N 0 1 N N N 31.564 -0.759 38.852 31.564 -0.759 38.852 N46 VG0 25 VG0 C47 C47 C 0 1 N N N 32.860 -0.084 39.058 32.860 -0.084 39.058 C47 VG0 26 VG0 C48 C48 C 0 1 N N N 33.248 -0.418 40.494 33.248 -0.418 40.494 C48 VG0 27 VG0 C49 C49 C 0 1 N N N 31.941 -0.798 41.191 31.941 -0.798 41.191 C49 VG0 28 VG0 C50 C50 C 0 1 N N N 31.014 -1.172 40.033 31.014 -1.172 40.033 C50 VG0 29 VG0 O57 O57 O 0 1 N N N 29.947 -1.755 40.189 29.947 -1.755 40.189 O57 VG0 30 VG0 C59 C59 C 0 1 N N N 28.654 6.550 35.350 28.654 6.550 35.350 C59 VG0 31 VG0 C61 C61 C 0 1 N N N 29.329 6.051 36.652 29.329 6.051 36.652 C61 VG0 32 VG0 C65 C65 C 0 1 N N N 27.620 7.639 35.715 27.620 7.639 35.715 C65 VG0 33 VG0 C69 C69 C 0 1 N N N 29.729 7.110 34.367 29.729 7.110 34.367 C69 VG0 34 VG0 C70 C70 C 0 1 N N N 29.192 7.628 33.019 29.192 7.628 33.019 C70 VG0 35 VG0 C73 C73 C 0 1 N N N 30.307 8.177 32.120 30.307 8.177 32.120 C73 VG0 36 VG0 C76 C76 C 0 1 N N N 29.818 8.714 30.763 29.818 8.714 30.763 C76 VG0 37 VG0 C79 C79 C 0 1 N N N 30.996 9.344 30.013 30.996 9.344 30.013 C79 VG0 38 VG0 C83 C83 C 0 1 N N N 28.704 9.768 30.917 28.704 9.768 30.917 C83 VG0 39 VG0 H2 H2 H 0 1 N N N 28.397 0.555 33.954 28.396 0.555 33.954 H2 VG0 40 VG0 H3 H3 H 0 1 N N N 29.749 2.723 32.319 29.750 2.723 32.319 H3 VG0 41 VG0 H4 H4 H 0 1 N N N 27.238 2.823 33.947 27.238 2.823 33.947 H4 VG0 42 VG0 H5C1 1H5C H 0 0 N N N 27.141 1.290 31.785 27.141 1.290 31.785 H5C1 VG0 43 VG0 H5C2 2H5C H 0 0 N N N 28.305 2.120 30.642 28.305 2.120 30.642 H5C2 VG0 44 VG0 H6C1 1H6C H 0 0 N N N 29.069 3.645 35.206 29.069 3.645 35.206 H6C1 VG0 45 VG0 H6C2 2H6C H 0 0 N N N 29.693 4.593 33.796 29.693 4.593 33.796 H6C2 VG0 46 VG0 H21 H21 H 0 1 N N N 27.380 5.040 32.668 27.380 5.040 32.668 H21 VG0 47 VG0 H20 H20 H 0 1 N N N 27.543 5.718 33.896 27.543 5.718 33.896 H20 VG0 48 VG0 H9 H9 H 0 1 N N N 31.307 1.119 37.011 31.307 1.119 37.011 H9 VG0 49 VG0 H13 H13 H 0 1 N N N 29.410 -1.379 34.036 29.410 -1.379 34.036 H13 VG0 50 VG0 H11 H11 H 0 1 N N N 30.533 -3.040 37.863 30.533 -3.040 37.863 H11 VG0 51 VG0 H38 H38 H 0 1 N N N 30.204 -4.232 35.577 30.204 -4.232 35.577 H38 VG0 52 VG0 H15 H15 H 0 1 N N N 30.860 0.956 31.034 30.860 0.956 31.034 H15 VG0 53 VG0 H19 H19 H 0 1 N N N 27.003 -0.975 31.313 27.003 -0.975 31.312 H19 VG0 54 VG0 H16 H16 H 0 1 N N N 31.926 -1.233 30.537 31.926 -1.233 30.537 H16 VG0 55 VG0 H17 H17 H 0 1 N N N 30.534 -3.301 30.411 30.534 -3.301 30.411 H17 VG0 56 VG0 H18 H18 H 0 1 N N N 28.075 -3.169 30.804 28.075 -3.169 30.804 H18 VG0 57 VG0 H391 1H39 H 0 0 N N N 29.107 -3.198 33.482 29.107 -3.198 33.482 H391 VG0 58 VG0 H392 2H39 H 0 0 N N N 29.117 -4.949 33.915 29.117 -4.949 33.916 H392 VG0 59 VG0 H401 1H40 H 0 0 N N N 26.986 -3.923 35.408 26.986 -3.923 35.408 H401 VG0 60 VG0 H402 2H40 H 0 0 N N N 26.876 -3.025 33.857 26.876 -3.024 33.857 H402 VG0 61 VG0 H403 3H40 H 0 0 N N N 26.855 -4.821 33.859 26.855 -4.821 33.859 H403 VG0 62 VG0 H471 1H47 H 0 0 N N N 33.615 -0.453 38.348 33.615 -0.453 38.348 H471 VG0 63 VG0 H472 2H47 H 0 0 N N N 32.793 1.001 38.889 32.793 1.001 38.889 H472 VG0 64 VG0 H481 1H48 H 0 0 N N N 33.963 -1.253 40.522 33.964 -1.253 40.522 H481 VG0 65 VG0 H482 2H48 H 0 0 N N N 33.742 0.431 40.990 33.742 0.431 40.990 H482 VG0 66 VG0 H491 1H49 H 0 0 N N N 32.083 -1.642 41.882 32.083 -1.642 41.882 H491 VG0 67 VG0 H492 2H49 H 0 0 N N N 31.538 0.015 41.813 31.538 0.015 41.813 H492 VG0 68 VG0 H611 1H61 H 0 0 N N N 30.410 5.933 36.483 30.410 5.933 36.483 H611 VG0 69 VG0 H612 2H61 H 0 0 N N N 29.161 6.783 37.456 29.162 6.783 37.456 H612 VG0 70 VG0 H613 3H61 H 0 0 N N N 28.895 5.083 36.942 28.895 5.082 36.942 H613 VG0 71 VG0 H651 1H65 H 0 0 N N N 27.374 7.568 36.785 27.374 7.568 36.785 H651 VG0 72 VG0 H652 2H65 H 0 0 N N N 28.042 8.632 35.501 28.042 8.632 35.501 H652 VG0 73 VG0 H653 3H65 H 0 0 N N N 26.707 7.492 35.119 26.707 7.492 35.119 H653 VG0 74 VG0 H691 1H69 H 0 0 N N N 30.229 7.951 34.869 30.229 7.951 34.869 H691 VG0 75 VG0 H692 2H69 H 0 0 N N N 30.392 6.266 34.127 30.392 6.266 34.127 H692 VG0 76 VG0 H701 1H70 H 0 0 N N N 28.699 6.795 32.496 28.699 6.795 32.496 H701 VG0 77 VG0 H702 2H70 H 0 0 N N N 28.491 8.450 33.228 28.491 8.450 33.228 H702 VG0 78 VG0 H731 1H73 H 0 0 N N N 30.796 9.004 32.655 30.796 9.004 32.655 H731 VG0 79 VG0 H732 2H73 H 0 0 N N N 30.985 7.338 31.905 30.985 7.338 31.905 H732 VG0 80 VG0 H76 H76 H 0 1 N N N 29.403 7.863 30.202 29.403 7.864 30.202 H76 VG0 81 VG0 H791 1H79 H 0 0 N N N 30.721 9.495 28.959 30.722 9.495 28.959 H791 VG0 82 VG0 H792 2H79 H 0 0 N N N 31.245 10.313 30.469 31.245 10.313 30.469 H792 VG0 83 VG0 H793 3H79 H 0 0 N N N 31.868 8.676 30.073 31.868 8.676 30.073 H793 VG0 84 VG0 H831 1H83 H 0 0 N N N 28.581 10.019 31.981 28.581 10.019 31.981 H831 VG0 85 VG0 H832 2H83 H 0 0 N N N 28.977 10.674 30.356 28.976 10.674 30.356 H832 VG0 86 VG0 H833 3H83 H 0 0 N N N 27.760 9.363 30.524 27.760 9.363 30.524 H833 VG0 87 # 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 VG0 C1 N2 SING N N 1 VG0 C1 O7 DOUB N N 2 VG0 C1 C8 SING N N 3 VG0 N2 C3 SING N N 4 VG0 C3 C4 SING N N 5 VG0 C3 C5 SING N N 6 VG0 C4 C6 SING N N 7 VG0 C4 O21 SING N N 8 VG0 C5 C14 SING N N 9 VG0 C6 N20 SING N N 10 VG0 C8 C9 SING Y N 11 VG0 C8 C13 DOUB Y N 12 VG0 C9 C10 DOUB Y N 13 VG0 C10 C11 SING Y N 14 VG0 C10 N46 SING N N 15 VG0 C11 C12 DOUB Y N 16 VG0 C12 C13 SING Y N 17 VG0 C12 N38 SING N N 18 VG0 C14 C15 SING Y N 19 VG0 C14 C19 DOUB Y N 20 VG0 C15 C16 DOUB Y N 21 VG0 C16 C17 SING Y N 22 VG0 C17 C18 DOUB Y N 23 VG0 C18 C19 SING Y N 24 VG0 N20 C59 SING N N 25 VG0 N38 C39 SING N N 26 VG0 C39 C40 SING N N 27 VG0 N46 C47 SING N N 28 VG0 N46 C50 SING N N 29 VG0 C47 C48 SING N N 30 VG0 C48 C49 SING N N 31 VG0 C49 C50 SING N N 32 VG0 C50 O57 DOUB N N 33 VG0 C59 C61 SING N N 34 VG0 C59 C65 SING N N 35 VG0 C59 C69 SING N N 36 VG0 C69 C70 SING N N 37 VG0 C70 C73 SING N N 38 VG0 C73 C76 SING N N 39 VG0 C76 C79 SING N N 40 VG0 C76 C83 SING N N 41 VG0 N2 H2 SING N N 42 VG0 C3 H3 SING N N 43 VG0 C4 H4 SING N N 44 VG0 C5 H5C1 SING N N 45 VG0 C5 H5C2 SING N N 46 VG0 C6 H6C1 SING N N 47 VG0 C6 H6C2 SING N N 48 VG0 O21 H21 SING N N 49 VG0 N20 H20 SING N N 50 VG0 C9 H9 SING N N 51 VG0 C13 H13 SING N N 52 VG0 C11 H11 SING N N 53 VG0 N38 H38 SING N N 54 VG0 C15 H15 SING N N 55 VG0 C19 H19 SING N N 56 VG0 C16 H16 SING N N 57 VG0 C17 H17 SING N N 58 VG0 C18 H18 SING N N 59 VG0 C39 H391 SING N N 60 VG0 C39 H392 SING N N 61 VG0 C40 H401 SING N N 62 VG0 C40 H402 SING N N 63 VG0 C40 H403 SING N N 64 VG0 C47 H471 SING N N 65 VG0 C47 H472 SING N N 66 VG0 C48 H481 SING N N 67 VG0 C48 H482 SING N N 68 VG0 C49 H491 SING N N 69 VG0 C49 H492 SING N N 70 VG0 C61 H611 SING N N 71 VG0 C61 H612 SING N N 72 VG0 C61 H613 SING N N 73 VG0 C65 H651 SING N N 74 VG0 C65 H652 SING N N 75 VG0 C65 H653 SING N N 76 VG0 C69 H691 SING N N 77 VG0 C69 H692 SING N N 78 VG0 C70 H701 SING N N 79 VG0 C70 H702 SING N N 80 VG0 C73 H731 SING N N 81 VG0 C73 H732 SING N N 82 VG0 C76 H76 SING N N 83 VG0 C79 H791 SING N N 84 VG0 C79 H792 SING N N 85 VG0 C79 H793 SING N N 86 VG0 C83 H831 SING N N 87 VG0 C83 H832 SING N N 88 VG0 C83 H833 SING N N 89 # 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 VG0 SMILES ACDLabs 10.04 "O=C(NC(Cc1ccccc1)C(O)CNC(C)(C)CCCC(C)C)c2cc(cc(c2)N3C(=O)CCC3)NCC" VG0 SMILES_CANONICAL CACTVS 3.341 "CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O" VG0 SMILES CACTVS 3.341 "CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O" VG0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)CCCC(C)C)O" VG0 SMILES "OpenEye OEToolkits" 1.5.0 "CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)CCCC(C)C)O" VG0 InChI InChI 1.03 "InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1" VG0 InChIKey InChI 1.03 BNTVCVCCNARYIP-URLMMPGGSA-N # 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 VG0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide" VG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxopyrrolidin-1-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VG0 "Create component" 2007-11-30 EBI VG0 "Modify aromatic_flag" 2011-06-04 RCSB VG0 "Modify descriptor" 2011-06-04 RCSB #