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                    2008-10-14 
_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 N N 11 
VG0 C8  C13  DOUB N N 12 
VG0 C9  C10  DOUB N N 13 
VG0 C10 C11  SING N N 14 
VG0 C10 N46  SING N N 15 
VG0 C11 C12  DOUB N N 16 
VG0 C12 C13  SING N N 17 
VG0 C12 N38  SING Y N 18 
VG0 C14 C15  SING Y N 19 
VG0 C14 C19  DOUB Y N 20 
VG0 C15 C16  DOUB N N 21 
VG0 C16 C17  SING Y N 22 
VG0 C17 C18  DOUB N N 23 
VG0 C18 C19  SING Y N 24 
VG0 N20 C59  SING N N 25 
VG0 N38 C39  SING Y N 26 
VG0 C39 C40  SING N N 27 
VG0 N46 C47  SING N N 28 
VG0 N46 C50  SING Y N 29 
VG0 C47 C48  SING Y N 30 
VG0 C48 C49  SING Y N 31 
VG0 C49 C50  SING N N 32 
VG0 C50 O57  DOUB Y N 33 
VG0 C59 C61  SING N N 34 
VG0 C59 C65  SING Y N 35 
VG0 C59 C69  SING N N 36 
VG0 C69 C70  SING Y 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 InChI            InChI                1.02b 
InChI=1/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/f/h35H 
VG0 InChIKey         InChI                1.02b BNTVCVCCNARYIP-KQUZBHJCDU 
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 
# 
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 
# 
