data_D7G
# 
_chem_comp.id                                    D7G 
_chem_comp.name                                  "((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H37 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SNJ-1945 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        491.577 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D7G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G8J 
_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 
D7G O1   O1   O 0 1 N N N -10.416 -4.386  -23.338 -3.344 -1.440 -1.264 O1   D7G 1  
D7G C1   C1   C 0 1 N N N -10.389 -5.039  -22.068 -3.623 -0.969 -0.187 C1   D7G 2  
D7G C2   C2   C 0 1 N N N -8.939  -5.353  -21.662 -4.598 -1.665 0.701  C2   D7G 3  
D7G O2   O2   O 0 1 N N N -8.690  -5.792  -20.541 -4.879 -1.192 1.782  O2   D7G 4  
D7G N1   N1   N 0 1 N N N -8.013  -5.146  -22.600 -5.167 -2.820 0.302  N1   D7G 5  
D7G C3   C3   C 0 1 N N N -6.591  -5.428  -22.362 -6.125 -3.504 1.174  C3   D7G 6  
D7G C4   C4   C 0 1 N N N -5.737  -5.789  -23.580 -7.152 -4.425 0.512  C4   D7G 7  
D7G C5   C5   C 0 1 N N N -6.223  -6.889  -22.647 -5.994 -5.022 1.314  C5   D7G 8  
D7G C6   C6   C 0 1 N N S -11.151 -6.349  -22.218 -2.987 0.322  0.258  C6   D7G 9  
D7G N2   N2   N 0 1 N N N -12.530 -5.974  -22.571 -1.831 0.616  -0.593 N2   D7G 10 
D7G C7   C7   C 0 1 N N N -13.586 -6.340  -21.858 -0.630 0.076  -0.308 C7   D7G 11 
D7G O3   O3   O 0 1 N N N -13.546 -7.039  -20.844 -0.525 -0.729 0.593  O3   D7G 12 
D7G C8   C8   C 0 1 N N S -14.920 -5.802  -22.381 0.584  0.472  -1.108 C8   D7G 13 
D7G N3   N3   N 0 1 N N N -15.956 -6.776  -22.009 1.793  0.220  -0.320 N3   D7G 14 
D7G C9   C9   C 0 1 N N N -16.517 -7.607  -22.884 2.925  0.901  -0.586 C9   D7G 15 
D7G O4   O4   O 0 1 N N N -16.236 -7.616  -24.087 2.971  1.654  -1.539 O4   D7G 16 
D7G O5   O5   O 0 1 N N N -17.453 -8.478  -22.409 4.005  0.746  0.203  O5   D7G 17 
D7G C10  C10  C 0 1 N N N -17.000 -9.835  -22.624 5.225  1.479  -0.084 C10  D7G 18 
D7G C11  C11  C 0 1 N N N -17.747 -10.794 -21.714 6.289  1.125  0.956  C11  D7G 19 
D7G O6   O6   O 0 1 N N N -16.782 -11.586 -21.016 6.639  -0.255 0.829  O6   D7G 20 
D7G C12  C12  C 0 1 N N N -17.327 -11.932 -19.730 7.631  -0.522 1.822  C12  D7G 21 
D7G C13  C13  C 0 1 N N N -17.027 -13.386 -19.422 8.051  -1.991 1.740  C13  D7G 22 
D7G O7   O7   O 0 1 N N N -17.423 -13.650 -18.074 8.695  -2.233 0.487  O7   D7G 23 
D7G C14  C14  C 0 1 N N N -17.692 -15.050 -17.900 9.062  -3.614 0.471  C14  D7G 24 
D7G C15  C15  C 0 1 N N N -15.156 -4.443  -21.695 0.635  -0.350 -2.398 C15  D7G 25 
D7G C16  C16  C 0 1 N N N -16.496 -3.800  -22.115 -0.557 0.017  -3.284 C16  D7G 26 
D7G C17  C17  C 0 1 N N N -16.771 -2.522  -21.312 -0.421 1.468  -3.748 C17  D7G 27 
D7G C18  C18  C 0 1 N N N -16.623 -3.519  -23.622 -0.590 -0.908 -4.502 C18  D7G 28 
D7G C19  C19  C 0 1 N N N -10.555 -7.249  -23.324 -4.006 1.458  0.145  C19  D7G 29 
D7G C20  C20  C 0 1 Y N N -11.174 -8.639  -23.275 -3.410 2.724  0.705  C20  D7G 30 
D7G C21  C21  C 0 1 Y N N -10.529 -9.645  -22.542 -2.708 3.582  -0.121 C21  D7G 31 
D7G C22  C22  C 0 1 Y N N -11.095 -10.921 -22.482 -2.162 4.743  0.393  C22  D7G 32 
D7G C23  C23  C 0 1 Y N N -12.296 -11.188 -23.143 -2.318 5.047  1.732  C23  D7G 33 
D7G C24  C24  C 0 1 Y N N -12.937 -10.186 -23.874 -3.021 4.190  2.558  C24  D7G 34 
D7G C25  C25  C 0 1 Y N N -12.377 -8.905  -23.943 -3.571 3.031  2.043  C25  D7G 35 
D7G HN1  HN1  H 0 1 N N N -8.295  -4.789  -23.490 -4.943 -3.198 -0.562 HN1  D7G 36 
D7G H3   H3   H 0 1 N N N -6.468  -4.710  -21.538 -6.445 -2.943 2.052  H3   D7G 37 
D7G H41  1H4  H 0 1 N N N -5.914  -5.628  -24.654 -8.147 -4.470 0.954  H41  D7G 38 
D7G H42  2H4  H 0 1 N N N -4.765  -5.470  -23.985 -7.115 -4.522 -0.573 H42  D7G 39 
D7G H51  1H5  H 0 1 N N N -5.664  -7.620  -22.045 -5.196 -5.512 0.758  H51  D7G 40 
D7G H52  2H5  H 0 1 N N N -6.773  -7.835  -22.760 -6.228 -5.460 2.285  H52  D7G 41 
D7G H6   H6   H 0 1 N N N -11.096 -6.929  -21.285 -2.661 0.228  1.294  H6   D7G 42 
D7G HN2  HN2  H 0 1 N N N -12.677 -5.416  -23.388 -1.931 1.199  -1.361 HN2  D7G 43 
D7G H8   H8   H 0 1 N N N -14.934 -5.664  -23.472 0.526  1.532  -1.355 H8   D7G 44 
D7G HN3  HN3  H 0 1 N N N -16.253 -6.816  -21.055 1.778  -0.437 0.394  HN3  D7G 45 
D7G H101 1H10 H 0 0 N N N -17.184 -10.115 -23.672 5.023  2.550  -0.047 H101 D7G 46 
D7G H102 2H10 H 0 0 N N N -15.925 -9.892  -22.398 5.584  1.212  -1.078 H102 D7G 47 
D7G H111 1H11 H 0 0 N N N -18.359 -10.229 -20.995 5.896  1.310  1.956  H111 D7G 48 
D7G H112 2H11 H 0 0 N N N -18.413 -11.439 -22.306 7.174  1.740  0.794  H112 D7G 49 
D7G H121 1H12 H 0 0 N N N -16.873 -11.294 -18.957 7.221  -0.317 2.810  H121 D7G 50 
D7G H122 2H12 H 0 0 N N N -18.416 -11.780 -19.743 8.499  0.114  1.649  H122 D7G 51 
D7G H131 1H13 H 0 0 N N N -17.586 -14.037 -20.110 7.170  -2.627 1.824  H131 D7G 52 
D7G H132 2H13 H 0 0 N N N -15.952 -13.585 -19.547 8.742  -2.218 2.552  H132 D7G 53 
D7G H141 1H14 H 0 0 N N N -17.761 -15.536 -18.885 9.739  -3.820 1.300  H141 D7G 54 
D7G H142 2H14 H 0 0 N N N -16.878 -15.510 -17.320 8.167  -4.229 0.571  H142 D7G 55 
D7G H143 3H14 H 0 0 N N N -18.643 -15.176 -17.362 9.559  -3.848 -0.471 H143 D7G 56 
D7G H151 1H15 H 0 0 N N N -15.169 -4.598  -20.606 1.562  -0.135 -2.929 H151 D7G 57 
D7G H152 2H15 H 0 0 N N N -14.345 -3.765  -22.000 0.594  -1.411 -2.154 H152 D7G 58 
D7G H16  H16  H 0 1 N N N -17.260 -4.556  -21.882 -1.481 -0.098 -2.716 H16  D7G 59 
D7G H171 1H17 H 0 0 N N N -16.837 -2.768  -20.242 0.498  1.581  -4.323 H171 D7G 60 
D7G H172 2H17 H 0 0 N N N -15.953 -1.804  -21.474 -1.275 1.732  -4.372 H172 D7G 61 
D7G H173 3H17 H 0 0 N N N -17.720 -2.077  -21.645 -0.389 2.126  -2.879 H173 D7G 62 
D7G H181 1H18 H 0 0 N N N -16.653 -2.433  -23.792 -0.687 -1.942 -4.172 H181 D7G 63 
D7G H182 2H18 H 0 0 N N N -15.758 -3.948  -24.149 -1.439 -0.647 -5.134 H182 D7G 64 
D7G H183 3H18 H 0 0 N N N -17.549 -3.975  -24.003 0.333  -0.793 -5.070 H183 D7G 65 
D7G H191 1H19 H 0 0 N N N -10.762 -6.797  -24.306 -4.265 1.611  -0.902 H191 D7G 66 
D7G H192 2H19 H 0 0 N N N -9.470  -7.337  -23.164 -4.903 1.199  0.708  H192 D7G 67 
D7G H21  H21  H 0 1 N N N -9.603  -9.435  -22.028 -2.586 3.344  -1.167 H21  D7G 68 
D7G H22  H22  H 0 1 N N N -10.603 -11.703 -21.923 -1.612 5.413  -0.252 H22  D7G 69 
D7G H23  H23  H 0 1 N N N -12.731 -12.175 -23.088 -1.890 5.954  2.134  H23  D7G 70 
D7G H24  H24  H 0 1 N N N -13.864 -10.399 -24.386 -3.143 4.427  3.605  H24  D7G 71 
D7G H25  H25  H 0 1 N N N -12.869 -8.127  -24.507 -4.120 2.361  2.689  H25  D7G 72 
# 
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 
D7G O1  C1   DOUB N N 1  
D7G C1  C2   SING N N 2  
D7G C1  C6   SING N N 3  
D7G C2  O2   DOUB N N 4  
D7G C2  N1   SING N N 5  
D7G N1  C3   SING N N 6  
D7G N1  HN1  SING N N 7  
D7G C3  C4   SING N N 8  
D7G C3  C5   SING N N 9  
D7G C3  H3   SING N N 10 
D7G C4  C5   SING N N 11 
D7G C4  H41  SING N N 12 
D7G C4  H42  SING N N 13 
D7G C5  H51  SING N N 14 
D7G C5  H52  SING N N 15 
D7G C6  N2   SING N N 16 
D7G C6  C19  SING N N 17 
D7G C6  H6   SING N N 18 
D7G N2  C7   SING N N 19 
D7G N2  HN2  SING N N 20 
D7G C7  O3   DOUB N N 21 
D7G C7  C8   SING N N 22 
D7G C8  N3   SING N N 23 
D7G C8  C15  SING N N 24 
D7G C8  H8   SING N N 25 
D7G N3  C9   SING N N 26 
D7G N3  HN3  SING N N 27 
D7G C9  O4   DOUB N N 28 
D7G C9  O5   SING N N 29 
D7G O5  C10  SING N N 30 
D7G C10 C11  SING N N 31 
D7G C10 H101 SING N N 32 
D7G C10 H102 SING N N 33 
D7G C11 O6   SING N N 34 
D7G C11 H111 SING N N 35 
D7G C11 H112 SING N N 36 
D7G O6  C12  SING N N 37 
D7G C12 C13  SING N N 38 
D7G C12 H121 SING N N 39 
D7G C12 H122 SING N N 40 
D7G C13 O7   SING N N 41 
D7G C13 H131 SING N N 42 
D7G C13 H132 SING N N 43 
D7G O7  C14  SING N N 44 
D7G C14 H141 SING N N 45 
D7G C14 H142 SING N N 46 
D7G C14 H143 SING N N 47 
D7G C15 C16  SING N N 48 
D7G C15 H151 SING N N 49 
D7G C15 H152 SING N N 50 
D7G C16 C17  SING N N 51 
D7G C16 C18  SING N N 52 
D7G C16 H16  SING N N 53 
D7G C17 H171 SING N N 54 
D7G C17 H172 SING N N 55 
D7G C17 H173 SING N N 56 
D7G C18 H181 SING N N 57 
D7G C18 H182 SING N N 58 
D7G C18 H183 SING N N 59 
D7G C19 C20  SING N N 60 
D7G C19 H191 SING N N 61 
D7G C19 H192 SING N N 62 
D7G C20 C21  DOUB Y N 63 
D7G C20 C25  SING Y N 64 
D7G C21 C22  SING Y N 65 
D7G C21 H21  SING N N 66 
D7G C22 C23  DOUB Y N 67 
D7G C22 H22  SING N N 68 
D7G C23 C24  SING Y N 69 
D7G C23 H23  SING N N 70 
D7G C24 C25  DOUB Y N 71 
D7G C24 H24  SING N N 72 
D7G C25 H25  SING N N 73 
# 
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 
D7G SMILES           ACDLabs              10.04 O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC)CC(C)C)Cc2ccccc2                                                                                                                                                  
D7G InChI            InChI                1.02b InChI=1/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1/f/h26-28H 
D7G InChIKey         InChI                1.02b PMEQLUMDXFJNRY-FJHDGWPTDI                                                                                                                                                                                  
D7G SMILES_CANONICAL CACTVS               3.341 COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2                                                                                                                                        
D7G SMILES           CACTVS               3.341 COCCOCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)C(=O)NC2CC2                                                                                                                                            
D7G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC                                                                                                                                        
D7G SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC                                                                                                                                                  
# 
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 
D7G "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-1-benzyl-3-(cyclopropylamino)-2,3-dioxopropyl]-N~2~-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide                            
D7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenyl-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" 
# 
