data_SVC
# 
_chem_comp.id                                    SVC 
_chem_comp.name                                  N-ACETYL-L-LEUCYL-N-[(1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-(HYDROXYMETHYL)BUTYL]-L-LEUCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H40 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         LEUPEPTIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-29 
_chem_comp.pdbx_modified_date                    2008-12-26 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        428.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SVC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
SVC CD1  CD1  C 0 1 N N N -0.049 -3.181 18.674 -5.227 2.392  -3.193 CD1  SVC 1  
SVC CG   CG   C 0 1 N N N 0.675  -2.959 20.003 -5.258 1.219  -2.211 CG   SVC 2  
SVC CD2  CD2  C 0 1 N N N 0.231  -4.002 21.031 -5.483 -0.084 -2.981 CD2  SVC 3  
SVC CB   CB   C 0 1 N N N 2.187  -3.037 19.796 -3.927 1.145  -1.462 CB   SVC 4  
SVC CA   CA   C 0 1 N N S 2.910  -2.757 21.113 -4.002 0.052  -0.394 CA   SVC 5  
SVC N    N    N 0 1 N N N 2.855  -1.313 21.400 -4.995 0.425  0.616  N    SVC 6  
SVC CAA  CAA  C 0 1 N N N 2.716  -0.843 22.631 -4.843 1.561  1.324  CAA  SVC 7  
SVC CAC  CAC  C 0 1 N N N 2.640  0.682  22.741 -5.865 1.945  2.364  CAC  SVC 8  
SVC OAB  OAB  O 0 1 N N N 2.621  -1.550 23.639 -3.884 2.276  1.125  OAB  SVC 9  
SVC C    C    C 0 1 N N N 4.358  -3.223 20.954 -2.654 -0.104 0.261  C    SVC 10 
SVC O    O    O 0 1 N N N 5.226  -2.480 20.484 -2.439 0.410  1.338  O    SVC 11 
SVC NAL  NAL  N 0 1 N N N 4.571  -4.473 21.331 -1.686 -0.816 -0.351 NAL  SVC 12 
SVC CAM  CAM  C 0 1 N N S 5.898  -5.105 21.226 -0.376 -0.968 0.286  CAM  SVC 13 
SVC CAP  CAP  C 0 1 N N N 5.918  -6.424 21.999 -0.417 -2.143 1.264  CAP  SVC 14 
SVC CAQ  CAQ  C 0 1 N N N 5.731  -6.162 23.496 -1.386 -1.823 2.405  CAQ  SVC 15 
SVC CAS  CAS  C 0 1 N N N 6.863  -5.293 24.048 -1.523 -3.045 3.315  CAS  SVC 16 
SVC CAR  CAR  C 0 1 N N N 5.663  -7.486 24.260 -0.849 -0.641 3.214  CAR  SVC 17 
SVC CAN  CAN  C 0 1 N N N 6.178  -5.378 19.746 0.668  -1.230 -0.770 CAN  SVC 18 
SVC OAO  OAO  O 0 1 N N N 5.278  -5.727 18.986 0.348  -1.284 -1.938 OAO  SVC 19 
SVC NAT  NAT  N 0 1 N N N 7.438  -5.194 19.368 1.956  -1.404 -0.415 NAT  SVC 20 
SVC CAU  CAU  C 0 1 N N S 7.859  -5.413 17.976 2.971  -1.659 -1.441 CAU  SVC 21 
SVC OAW  OAW  O 0 1 N N N 9.173  -6.868 16.564 3.448  -3.877 -0.606 OAW  SVC 22 
SVC CAX  CAX  C 0 1 N N N 8.564  -4.155 17.466 4.340  -1.212 -0.925 CAX  SVC 23 
SVC CAY  CAY  C 0 1 N N N 7.585  -2.980 17.435 4.339  0.305  -0.725 CAY  SVC 24 
SVC CAZ  CAZ  C 0 1 N N N 8.264  -1.686 16.986 5.709  0.752  -0.210 CAZ  SVC 25 
SVC NBA  NBA  N 0 1 N N N 7.234  -0.648 16.826 5.708  2.204  -0.018 NBA  SVC 26 
SVC CBB  CBB  C 0 1 N N N 7.554  0.602  16.515 6.839  2.837  0.442  CBB  SVC 27 
SVC NBD  NBD  N 0 1 N N N 6.592  1.504  16.341 7.970  2.108  0.722  NBD  SVC 28 
SVC NBC  NBC  N 0 1 N N N 8.828  0.953  16.347 6.838  4.130  0.613  NBC  SVC 29 
SVC CAV  CAV  C 0 1 N N N 8.799  -6.618 17.921 3.009  -3.155 -1.759 CAV  SVC 30 
SVC HD11 1HD1 H 0 0 N N N -1.133 -3.234 18.851 -4.416 2.247  -3.907 HD11 SVC 31 
SVC HD12 2HD1 H 0 0 N N N 0.171  -2.346 17.993 -6.176 2.445  -3.727 HD12 SVC 32 
SVC HD13 3HD1 H 0 0 N N N 0.295  -4.123 18.222 -5.067 3.321  -2.645 HD13 SVC 33 
SVC HG   HG   H 0 1 N N N 0.418  -1.959 20.382 -6.069 1.364  -1.498 HG   SVC 34 
SVC HD21 1HD2 H 0 0 N N N 0.124  -4.980 20.539 -5.506 -0.920 -2.282 HD21 SVC 35 
SVC HD22 2HD2 H 0 0 N N N 0.984  -4.073 21.829 -6.432 -0.031 -3.515 HD22 SVC 36 
SVC HD23 3HD2 H 0 0 N N N -0.735 -3.702 21.463 -4.672 -0.229 -3.695 HD23 SVC 37 
SVC HB1  1HB  H 0 1 N N N 2.454  -4.044 19.442 -3.126 0.912  -2.165 HB1  SVC 38 
SVC HB2  2HB  H 0 1 N N N 2.489  -2.286 19.051 -3.724 2.105  -0.986 HB2  SVC 39 
SVC HA   HA   H 0 1 N N N 2.436  -3.291 21.950 -4.292 -0.890 -0.859 HA   SVC 40 
SVC HN   HN   H 0 1 N N N 2.925  -0.666 20.641 -5.763 -0.147 0.776  HN   SVC 41 
SVC HAC1 1HAC H 0 0 N N N 2.622  0.973  23.802 -5.919 1.166  3.125  HAC1 SVC 42 
SVC HAC2 2HAC H 0 0 N N N 3.519  1.129  22.253 -5.575 2.887  2.828  HAC2 SVC 43 
SVC HAC3 3HAC H 0 0 N N N 1.725  1.040  22.247 -6.840 2.058  1.890  HAC3 SVC 44 
SVC HNAL HNAL H 0 0 N N N 3.808  -5.005 21.698 -1.858 -1.227 -1.212 HNAL SVC 45 
SVC HAM  HAM  H 0 1 N N N 6.664  -4.439 21.650 -0.125 -0.055 0.825  HAM  SVC 46 
SVC HAP1 1HAP H 0 0 N N N 5.102  -7.067 21.639 -0.754 -3.039 0.742  HAP1 SVC 47 
SVC HAP2 2HAP H 0 0 N N N 6.887  -6.920 21.839 0.579  -2.313 1.671  HAP2 SVC 48 
SVC HAQ  HAQ  H 0 1 N N N 4.784  -5.619 23.632 -2.362 -1.567 1.991  HAQ  SVC 49 
SVC HAS1 1HAS H 0 0 N N N 7.589  -5.084 23.248 -0.548 -3.301 3.729  HAS1 SVC 50 
SVC HAS2 2HAS H 0 0 N N N 6.448  -4.346 24.423 -2.214 -2.817 4.128  HAS2 SVC 51 
SVC HAS3 3HAS H 0 0 N N N 7.365  -5.824 24.870 -1.906 -3.887 2.739  HAS3 SVC 52 
SVC HAR1 1HAR H 0 0 N N N 5.647  -8.322 23.545 0.127  -0.898 3.627  HAR1 SVC 53 
SVC HAR2 2HAR H 0 0 N N N 6.544  -7.579 24.912 -0.751 0.229  2.565  HAR2 SVC 54 
SVC HAR3 3HAR H 0 0 N N N 4.749  -7.509 24.872 -1.539 -0.413 4.026  HAR3 SVC 55 
SVC HNAT HNAT H 0 0 N N N 8.114  -4.901 20.044 2.212  -1.361 0.520  HNAT SVC 56 
SVC HAU  HAU  H 0 1 N N N 6.986  -5.616 17.338 2.722  -1.102 -2.343 HAU  SVC 57 
SVC HOAW HOAW H 0 0 N N N 8.393  -6.923 16.025 3.496  -4.834 -0.736 HOAW SVC 58 
SVC HAX1 1HAX H 0 0 N N N 9.402  -3.912 18.136 4.550  -1.704 0.024  HAX1 SVC 59 
SVC HAX2 2HAX H 0 0 N N N 8.938  -4.339 16.448 5.107  -1.482 -1.651 HAX2 SVC 60 
SVC HAY1 1HAY H 0 0 N N N 6.774  -3.215 16.730 4.130  0.797  -1.675 HAY1 SVC 61 
SVC HAY2 2HAY H 0 0 N N N 7.199  -2.829 18.454 3.573  0.575  0.001  HAY2 SVC 62 
SVC HAZ1 1HAZ H 0 0 N N N 8.998  -1.369 17.742 5.918  0.260  0.740  HAZ1 SVC 63 
SVC HAZ2 2HAZ H 0 0 N N N 8.786  -1.847 16.032 6.476  0.482  -0.936 HAZ2 SVC 64 
SVC HNBA HNBA H 0 0 N N N 6.272  -0.889 16.954 4.910  2.719  -0.215 HNBA SVC 65 
SVC HBD1 1HBD H 0 0 N N N 6.982  2.396  16.112 7.970  1.146  0.595  HBD1 SVC 66 
SVC HBD2 2HBD H 0 0 N N N 5.614  1.316  16.427 8.767  2.554  1.046  HBD2 SVC 67 
SVC HNBC HNBC H 0 0 N N N 9.432  0.171  16.500 6.040  4.644  0.415  HNBC SVC 68 
SVC HAV1 1HAV H 0 0 N N N 9.699  -6.408 18.517 2.012  -3.492 -2.041 HAV1 SVC 69 
SVC HAV2 2HAV H 0 0 N N N 8.287  -7.502 18.329 3.700  -3.333 -2.584 HAV2 SVC 70 
# 
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 
SVC CD1 CG   SING N N 1  
SVC CD1 HD11 SING N N 2  
SVC CD1 HD12 SING N N 3  
SVC CD1 HD13 SING N N 4  
SVC CG  CB   SING N N 5  
SVC CG  CD2  SING N N 6  
SVC CG  HG   SING N N 7  
SVC CD2 HD21 SING N N 8  
SVC CD2 HD22 SING N N 9  
SVC CD2 HD23 SING N N 10 
SVC CB  CA   SING N N 11 
SVC CB  HB1  SING N N 12 
SVC CB  HB2  SING N N 13 
SVC CA  C    SING N N 14 
SVC CA  N    SING N N 15 
SVC CA  HA   SING N N 16 
SVC N   CAA  SING N N 17 
SVC N   HN   SING N N 18 
SVC CAA CAC  SING N N 19 
SVC CAA OAB  DOUB N N 20 
SVC CAC HAC1 SING N N 21 
SVC CAC HAC2 SING N N 22 
SVC CAC HAC3 SING N N 23 
SVC C   O    DOUB N N 24 
SVC C   NAL  SING N N 25 
SVC NAL CAM  SING N N 26 
SVC NAL HNAL SING N N 27 
SVC CAM CAN  SING N N 28 
SVC CAM CAP  SING N N 29 
SVC CAM HAM  SING N N 30 
SVC CAP CAQ  SING N N 31 
SVC CAP HAP1 SING N N 32 
SVC CAP HAP2 SING N N 33 
SVC CAQ CAS  SING N N 34 
SVC CAQ CAR  SING N N 35 
SVC CAQ HAQ  SING N N 36 
SVC CAS HAS1 SING N N 37 
SVC CAS HAS2 SING N N 38 
SVC CAS HAS3 SING N N 39 
SVC CAR HAR1 SING N N 40 
SVC CAR HAR2 SING N N 41 
SVC CAR HAR3 SING N N 42 
SVC CAN OAO  DOUB N N 43 
SVC CAN NAT  SING N N 44 
SVC NAT CAU  SING N N 45 
SVC NAT HNAT SING N N 46 
SVC CAU CAX  SING N N 47 
SVC CAU CAV  SING N N 48 
SVC CAU HAU  SING N N 49 
SVC OAW CAV  SING N N 50 
SVC OAW HOAW SING N N 51 
SVC CAX CAY  SING N N 52 
SVC CAX HAX1 SING N N 53 
SVC CAX HAX2 SING N N 54 
SVC CAY CAZ  SING N N 55 
SVC CAY HAY1 SING N N 56 
SVC CAY HAY2 SING N N 57 
SVC CAZ NBA  SING N N 58 
SVC CAZ HAZ1 SING N N 59 
SVC CAZ HAZ2 SING N N 60 
SVC NBA CBB  SING N N 61 
SVC NBA HNBA SING N N 62 
SVC CBB NBD  SING N N 63 
SVC CBB NBC  DOUB N N 64 
SVC NBD HBD1 SING N N 65 
SVC NBD HBD2 SING N N 66 
SVC NBC HNBC SING N N 67 
SVC CAV HAV1 SING N N 68 
SVC CAV HAV2 SING N N 69 
# 
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 
SVC SMILES           ACDLabs              10.04 O=C(NC(CCCNC(=[N@H])N)CO)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C 
SVC InChI            InChI                1.02b 
InChI=1/C20H40N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1/f/h21,23-26H,22H2/b21-20- 
SVC InChIKey         InChI                1.02b VGABNAQMXSGCOP-GJIQRKCLDE 
SVC SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CCCNC(N)=N 
SVC SMILES           CACTVS               3.341 CC(C)C[CH](NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)CCCNC(N)=N 
SVC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C 
SVC SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C 
# 
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 
SVC "SYSTEMATIC NAME" ACDLabs              10.04 N-acetyl-L-leucyl-N-[(1S)-4-carbamimidamido-1-(hydroxymethyl)butyl]-L-leucinamide                                                 
SVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-carbamimidamido-1-hydroxy-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-4-methyl-pentanamide 
# 
