data_VG5
# 
_chem_comp.id                                    VG5 
_chem_comp.name                                  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C32 H43 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-06 
_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                        561.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VG5 
_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        2VJ6 
_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 
VG5 C1   C1   C 0 1 Y N N 31.271 -0.808 37.392 31.271 -0.808 37.392 C1   VG5 1  
VG5 C2   C2   C 0 1 Y N N 31.165 0.360  36.514 31.165 0.360  36.514 C2   VG5 2  
VG5 C3   C3   C 0 1 Y N N 30.539 0.224  35.252 30.539 0.224  35.252 C3   VG5 3  
VG5 C4   C4   C 0 1 Y N N 29.999 -1.080 34.826 29.999 -1.080 34.826 C4   VG5 4  
VG5 C5   C5   C 0 1 Y N N 30.094 -2.249 35.691 30.094 -2.249 35.691 C5   VG5 5  
VG5 C6   C6   C 0 1 Y N N 30.728 -2.086 36.950 30.728 -2.086 36.950 C6   VG5 6  
VG5 C7   C7   C 0 1 N N N 30.412 1.327  34.322 30.412 1.327  34.322 C7   VG5 7  
VG5 N8   N8   N 0 1 N N N 29.216 1.425  33.665 29.216 1.425  33.665 N8   VG5 8  
VG5 O9   O9   O 0 1 N N N 31.342 2.111  34.113 31.342 2.111  34.113 O9   VG5 9  
VG5 C10  C10  C 0 1 N N S 28.919 2.447  32.627 28.919 2.447  32.627 C10  VG5 10 
VG5 C11  C11  C 0 1 N N N 28.230 1.673  31.452 28.230 1.673  31.452 C11  VG5 11 
VG5 C12  C12  C 0 1 N N R 28.028 3.592  33.159 28.028 3.592  33.159 C12  VG5 12 
VG5 O13  O13  O 0 1 N N N 27.776 4.517  32.105 27.776 4.517  32.105 O13  VG5 13 
VG5 C14  C14  C 0 1 Y N N 28.912 0.346  31.130 28.912 0.346  31.130 C14  VG5 14 
VG5 C15  C15  C 0 1 N N N 28.721 4.358  34.296 28.721 4.358  34.296 C15  VG5 15 
VG5 N16  N16  N 0 1 N N N 28.083 5.659  34.545 28.083 5.659  34.545 N16  VG5 16 
VG5 C17  C17  C 0 1 N N S 28.817 6.838  35.072 28.817 6.838  35.072 C17  VG5 17 
VG5 C18  C18  C 0 1 N N N 29.878 7.262  34.013 29.878 7.262  34.013 C18  VG5 18 
VG5 N19  N19  N 0 1 N N N 29.341 7.911  32.959 29.341 7.911  32.959 N19  VG5 19 
VG5 O20  O20  O 0 1 N N N 31.079 7.011  34.154 31.079 7.011  34.154 O20  VG5 20 
VG5 C21  C21  C 0 1 N N N 30.151 8.402  31.836 30.151 8.402  31.836 C21  VG5 21 
VG5 C22  C22  C 0 1 N N N 29.489 6.502  36.434 29.489 6.502  36.434 C22  VG5 22 
VG5 C23  C23  C 0 1 N N N 30.610 9.872  32.102 30.610 9.872  32.102 C23  VG5 23 
VG5 C24  C24  C 0 1 N N N 31.468 10.401 30.908 31.468 10.401 30.908 C24  VG5 24 
VG5 C25  C25  C 0 1 N N N 30.714 10.268 29.535 30.714 10.268 29.535 C25  VG5 25 
VG5 C26  C26  C 0 1 N N N 30.152 8.827  29.295 30.152 8.827  29.295 C26  VG5 26 
VG5 C27  C27  C 0 1 N N N 29.330 8.310  30.515 29.330 8.310  30.515 C27  VG5 27 
VG5 C56  C56  C 0 1 Y N N 28.120 -0.847 31.053 28.120 -0.847 31.053 C56  VG5 28 
VG5 C57  C57  C 0 1 Y N N 28.740 -2.113 30.758 28.740 -2.113 30.758 C57  VG5 29 
VG5 C58  C58  C 0 1 Y N N 30.159 -2.194 30.543 30.159 -2.194 30.543 C58  VG5 30 
VG5 C59  C59  C 0 1 Y N N 30.964 -1.008 30.618 30.964 -1.008 30.618 C59  VG5 31 
VG5 C60  C60  C 0 1 Y N N 30.346 0.254  30.908 30.346 0.254  30.908 C60  VG5 32 
VG5 N1   N1   N 0 1 N N N 29.579 -3.536 35.311 29.579 -3.536 35.311 N1   VG5 33 
VG5 C67  C67  C 0 1 N N N 29.022 -3.823 34.000 29.022 -3.823 34.000 C67  VG5 34 
VG5 C68  C68  C 0 1 N N N 27.487 -3.768 34.076 27.487 -3.768 34.076 C68  VG5 35 
VG5 N77  N77  N 0 1 N N N 31.874 -0.704 38.612 31.874 -0.704 38.612 N77  VG5 36 
VG5 C78  C78  C 0 1 N N N 33.215 -0.118 38.718 33.215 -0.118 38.718 C78  VG5 37 
VG5 C79  C79  C 0 1 N N N 33.564 -0.169 40.197 33.564 -0.169 40.197 C79  VG5 38 
VG5 C80  C80  C 0 1 N N N 32.380 -0.800 40.922 32.380 -0.800 40.922 C80  VG5 39 
VG5 C81  C81  C 0 1 N N N 31.366 -1.100 39.813 31.366 -1.100 39.813 C81  VG5 40 
VG5 O88  O88  O 0 1 N N N 30.278 -1.622 40.032 30.278 -1.622 40.032 O88  VG5 41 
VG5 H2   H2   H 0 1 N N N 31.561 1.315  36.827 31.560 1.315  36.827 H2   VG5 42 
VG5 H6   H6   H 0 1 N N N 30.811 -2.941 37.605 30.811 -2.941 37.605 H6   VG5 43 
VG5 H4   H4   H 0 1 N N N 29.526 -1.170 33.859 29.526 -1.170 33.859 H4   VG5 44 
VG5 H1   H1   H 0 1 N N N 30.352 -4.163 35.407 30.352 -4.163 35.407 H1   VG5 45 
VG5 H8   H8   H 0 1 N N N 28.498 0.769  33.897 28.498 0.769  33.897 H8   VG5 46 
VG5 H10  H10  H 0 1 N N N 29.842 2.945  32.296 29.842 2.945  32.296 H10  VG5 47 
VG5 H111 1H11 H 0 0 N N N 27.189 1.465  31.739 27.188 1.465  31.739 H111 VG5 48 
VG5 H112 2H11 H 0 0 N N N 28.298 2.306  30.555 28.298 2.306  30.555 H112 VG5 49 
VG5 H12  H12  H 0 1 N N N 27.096 3.146  33.536 27.096 3.146  33.536 H12  VG5 50 
VG5 H13  H13  H 0 1 N N N 27.720 5.396  32.461 27.720 5.396  32.461 H13  VG5 51 
VG5 H151 1H15 H 0 0 N N N 28.663 3.755  35.214 28.663 3.755  35.214 H151 VG5 52 
VG5 H152 2H15 H 0 0 N N N 29.766 4.538  34.002 29.765 4.538  34.002 H152 VG5 53 
VG5 H56  H56  H 0 1 N N N 27.054 -0.796 31.217 27.054 -0.796 31.217 H56  VG5 54 
VG5 H60  H60  H 0 1 N N N 30.953 1.146  30.962 30.953 1.146  30.962 H60  VG5 55 
VG5 H16  H16  H 0 1 N N N 27.727 5.949  33.657 27.727 5.949  33.657 H16  VG5 56 
VG5 H17  H17  H 0 1 N N N 28.119 7.669  35.251 28.119 7.669  35.251 H17  VG5 57 
VG5 H221 1H22 H 0 0 N N N 30.578 6.423  36.297 30.577 6.423  36.297 H221 VG5 58 
VG5 H222 2H22 H 0 0 N N N 29.268 7.300  37.158 29.268 7.300  37.158 H222 VG5 59 
VG5 H223 3H22 H 0 0 N N N 29.097 5.546  36.810 29.097 5.546  36.810 H223 VG5 60 
VG5 H19  H19  H 0 1 N N N 28.353 8.064  32.942 28.353 8.064  32.942 H19  VG5 61 
VG5 H21  H21  H 0 1 N N N 31.049 7.775  31.737 31.049 7.775  31.737 H21  VG5 62 
VG5 H231 1H23 H 0 0 N N N 29.723 10.511 32.220 29.723 10.511 32.220 H231 VG5 63 
VG5 H232 2H23 H 0 0 N N N 31.220 9.895  33.017 31.220 9.895  33.017 H232 VG5 64 
VG5 H271 1H27 H 0 0 N N N 29.057 7.259  30.339 29.058 7.259  30.339 H271 VG5 65 
VG5 H272 2H27 H 0 0 N N N 28.433 8.938  30.620 28.433 8.938  30.620 H272 VG5 66 
VG5 H241 1H24 H 0 0 N N N 31.696 11.463 31.082 31.695 11.463 31.082 H241 VG5 67 
VG5 H242 2H24 H 0 0 N N N 32.385 9.796  30.853 32.385 9.796  30.853 H242 VG5 68 
VG5 H251 1H25 H 0 0 N N N 29.872 10.975 29.531 29.872 10.975 29.531 H251 VG5 69 
VG5 H252 2H25 H 0 0 N N N 31.436 10.484 28.734 31.436 10.484 28.734 H252 VG5 70 
VG5 H261 1H26 H 0 0 N N N 29.496 8.848  28.412 29.496 8.848  28.413 H261 VG5 71 
VG5 H262 2H26 H 0 0 N N N 31.005 8.149  29.146 31.005 8.149  29.146 H262 VG5 72 
VG5 H57  H57  H 0 1 N N N 28.136 -3.006 30.698 28.136 -3.006 30.698 H57  VG5 73 
VG5 H58  H58  H 0 1 N N N 30.619 -3.147 30.325 30.619 -3.147 30.325 H58  VG5 74 
VG5 H59  H59  H 0 1 N N N 32.030 -1.065 30.457 32.030 -1.065 30.457 H59  VG5 75 
VG5 H671 1H67 H 0 0 N N N 29.381 -3.076 33.277 29.381 -3.076 33.277 H671 VG5 76 
VG5 H672 2H67 H 0 0 N N N 29.339 -4.826 33.677 29.339 -4.826 33.677 H672 VG5 77 
VG5 H681 1H68 H 0 0 N N N 27.172 -3.755 35.130 27.172 -3.755 35.130 H681 VG5 78 
VG5 H682 2H68 H 0 0 N N N 27.128 -2.857 33.575 27.128 -2.857 33.575 H682 VG5 79 
VG5 H683 3H68 H 0 0 N N N 27.064 -4.653 33.578 27.064 -4.653 33.578 H683 VG5 80 
VG5 H78  H78  H 0 1 N N N 33.825 0.268  37.915 33.825 0.268  37.915 H78  VG5 81 
VG5 H79  H79  H 0 1 N N N 34.481 0.178  40.650 34.481 0.178  40.650 H79  VG5 82 
VG5 H801 1H80 H 0 0 N N N 32.679 -1.720 41.446 32.680 -1.720 41.446 H801 VG5 83 
VG5 H802 2H80 H 0 0 N N N 31.966 -0.138 41.696 31.966 -0.138 41.696 H802 VG5 84 
# 
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 
VG5 C1  C2   SING Y N 1  
VG5 C1  C6   DOUB Y N 2  
VG5 C1  N77  SING N N 3  
VG5 C2  C3   DOUB Y N 4  
VG5 C3  C4   SING N N 5  
VG5 C3  C7   SING Y N 6  
VG5 C4  C5   DOUB N N 7  
VG5 C5  C6   SING Y N 8  
VG5 C5  N1   SING N N 9  
VG5 C7  N8   SING Y N 10 
VG5 C7  O9   DOUB N N 11 
VG5 N8  C10  SING N N 12 
VG5 C10 C11  SING N N 13 
VG5 C10 C12  SING N N 14 
VG5 C11 C14  SING N N 15 
VG5 C12 O13  SING N N 16 
VG5 C12 C15  SING N N 17 
VG5 C14 C56  SING N N 18 
VG5 C14 C60  DOUB N N 19 
VG5 C15 N16  SING N N 20 
VG5 N16 C17  SING N N 21 
VG5 C17 C18  SING N N 22 
VG5 C17 C22  SING N N 23 
VG5 C18 N19  SING N N 24 
VG5 C18 O20  DOUB N N 25 
VG5 N19 C21  SING N N 26 
VG5 C21 C23  SING Y N 27 
VG5 C21 C27  SING Y N 28 
VG5 C23 C24  SING N N 29 
VG5 C24 C25  SING N N 30 
VG5 C25 C26  SING N N 31 
VG5 C26 C27  SING N N 32 
VG5 C56 C57  DOUB N N 33 
VG5 C57 C58  SING N N 34 
VG5 C58 C59  DOUB N N 35 
VG5 C59 C60  SING N N 36 
VG5 N1  C67  SING N N 37 
VG5 C67 C68  SING N N 38 
VG5 N77 C78  SING N N 39 
VG5 N77 C81  SING N N 40 
VG5 C78 C79  DOUB N N 41 
VG5 C79 C80  SING N N 42 
VG5 C80 C81  SING N N 43 
VG5 C81 O88  DOUB N N 44 
VG5 C2  H2   SING N N 45 
VG5 C6  H6   SING N N 46 
VG5 C4  H4   SING N N 47 
VG5 N1  H1   SING N N 48 
VG5 N8  H8   SING N N 49 
VG5 C10 H10  SING N N 50 
VG5 C11 H111 SING N N 51 
VG5 C11 H112 SING N N 52 
VG5 C12 H12  SING N N 53 
VG5 O13 H13  SING N N 54 
VG5 C15 H151 SING N N 55 
VG5 C15 H152 SING N N 56 
VG5 C56 H56  SING N N 57 
VG5 C60 H60  SING N N 58 
VG5 N16 H16  SING N N 59 
VG5 C17 H17  SING N N 60 
VG5 C22 H221 SING Y N 61 
VG5 C22 H222 SING N N 62 
VG5 C22 H223 SING Y N 63 
VG5 N19 H19  SING N N 64 
VG5 C21 H21  SING Y N 65 
VG5 C23 H231 SING N N 66 
VG5 C23 H232 SING Y N 67 
VG5 C27 H271 SING N N 68 
VG5 C27 H272 SING N N 69 
VG5 C24 H241 SING N N 70 
VG5 C24 H242 SING N N 71 
VG5 C25 H251 SING N N 72 
VG5 C25 H252 SING N N 73 
VG5 C26 H261 SING N N 74 
VG5 C26 H262 SING N N 75 
VG5 C57 H57  SING N N 76 
VG5 C58 H58  SING N N 77 
VG5 C59 H59  SING N N 78 
VG5 C67 H671 SING N N 79 
VG5 C67 H672 SING N N 80 
VG5 C68 H681 SING N N 81 
VG5 C68 H682 SING N N 82 
VG5 C68 H683 SING N N 83 
VG5 C78 H78  SING N N 84 
VG5 C79 H79  SING N N 85 
VG5 C80 H801 SING N N 86 
VG5 C80 H802 SING N N 87 
# 
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 
VG5 SMILES           ACDLabs              10.04 O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(cc(c2)N3C=CCC3=O)NCC)Cc4ccccc4)C 
VG5 InChI            InChI                1.02b 
;InChI=1/C32H43N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,10-12,16,18-20,22,25,28-29,33-34,38H,3,5,8-9,13-15,17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1/f/h35-36H
;
VG5 InChIKey         InChI                1.02b RZJAGCCLUOFLPD-REHOQTGFDI 
VG5 SMILES_CANONICAL CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=O 
VG5 SMILES           CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N4C=CCC4=O 
VG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)N2C=CCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O 
VG5 SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)N2C=CCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)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 
VG5 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)benzamide 
VG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxo-3H-pyrrol-1-yl)benzamide            
# 
