data_SCV
# 
_chem_comp.id                                    SCV 
_chem_comp.name                                  N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N2 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-20 
_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                        378.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HB2 
_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 
SCV C1   C1   C 0 1 N N N 16.958 36.382 5.785 -8.518 4.942  -6.017 C1   SCV 1  
SCV C2   C2   C 0 1 N N S 15.501 36.457 6.203 -8.602 3.962  -4.864 C2   SCV 2  
SCV C3   C3   C 0 1 N N N 14.999 37.714 5.453 -7.400 4.080  -3.915 C3   SCV 3  
SCV C4   C4   C 0 1 N N N 13.563 38.044 5.935 -6.036 3.868  -4.585 C4   SCV 4  
SCV C7   C7   C 0 1 N N R 9.293  39.424 4.960 -1.116 3.966  -3.675 C7   SCV 5  
SCV C10  C10  C 0 1 N N R 6.533  36.821 4.500 -1.183 0.294  -3.120 C10  SCV 6  
SCV C12  C12  C 0 1 N N N 6.354  36.560 2.980 -2.350 -0.555 -2.580 C12  SCV 7  
SCV C13  C13  C 0 1 N N N 5.116  37.425 2.747 -3.542 -0.524 -3.544 C13  SCV 8  
SCV C5   C5   C 0 1 N N N 13.095 39.332 5.226 -4.896 4.055  -3.585 C5   SCV 9  
SCV N1   N1   N 0 1 N N N 15.749 36.615 7.676 -8.719 2.614  -5.417 N1   SCV 10 
SCV O1   O1   O 0 1 N N N 18.201 36.555 6.500 -8.478 4.660  -7.206 O1   SCV 11 
SCV O2   O2   O 0 1 N N N 17.378 36.091 4.423 -8.508 6.220  -5.555 O2   SCV 12 
SCV O5   O5   O 0 1 N N N 7.336  38.041 4.639 -1.565 1.672  -3.167 O5   SCV 13 
SCV C11  C11  C 0 1 N N N 5.359  36.886 5.495 0.042  0.248  -2.228 C11  SCV 14 
SCV C14  C14  C 0 1 N N N 7.468  36.919 1.976 -2.810 -0.102 -1.193 C14  SCV 15 
SCV O6   O6   O 0 1 N N N 5.360  37.819 6.342 0.943  -0.684 -2.631 O6   SCV 16 
SCV O7   O7   O 0 1 N N N 4.367  36.166 5.245 0.215  0.960  -1.247 O7   SCV 17 
SCV C6   C6   C 0 1 N N N 11.663 39.660 5.637 -3.530 3.896  -4.227 C6   SCV 18 
SCV O3   O3   O 0 1 N N N 11.351 39.933 6.814 -3.368 3.645  -5.419 O3   SCV 19 
SCV N2   N2   N 0 1 N N N 10.735 39.259 4.761 -2.508 4.068  -3.305 N2   SCV 20 
SCV O4   O4   O 0 1 N N N 9.311  36.987 4.902 0.530  2.222  -3.939 O4   SCV 21 
SCV C8   C8   C 0 1 N N N 8.668  38.040 4.756 -0.605 2.538  -3.598 C8   SCV 22 
SCV C9   C9   C 0 1 N N N 8.595  40.173 3.880 -0.361 4.906  -2.761 C9   SCV 23 
SCV O8   O8   O 0 1 N N N 7.508  40.648 4.118 -0.659 5.114  -1.591 O8   SCV 24 
SCV S    S    S 0 1 N N N 9.382  40.133 2.273 1.046  5.674  -3.492 S    SCV 25 
SCV HC2  2HC  H 0 1 N N N 14.924 35.536 5.951 -9.524 4.180  -4.312 HC2  SCV 26 
SCV HC31 1HC3 H 0 0 N N N 15.061 37.602 4.345 -7.516 3.349  -3.104 HC31 SCV 27 
SCV HC32 2HC3 H 0 0 N N N 15.694 38.580 5.560 -7.411 5.070  -3.441 HC32 SCV 28 
SCV HC41 1HC4 H 0 0 N N N 13.489 38.115 7.045 -5.978 2.862  -5.016 HC41 SCV 29 
SCV HC42 2HC4 H 0 0 N N N 12.856 37.194 5.790 -5.911 4.576  -5.414 HC42 SCV 30 
SCV HC7  7HC  H 0 1 N N N 9.059  39.839 5.968 -1.063 4.286  -4.720 HC7  SCV 31 
SCV HC01 1HC0 H 0 0 N N N 7.186  35.995 4.867 -0.909 0.009  -4.142 HC01 SCV 32 
SCV HC21 1HC2 H 0 0 N N N 6.074  35.491 2.833 -2.023 -1.601 -2.504 HC21 SCV 33 
SCV H131 1H13 H 0 0 N N N 4.988  37.238 1.655 -3.274 -0.934 -4.523 H131 SCV 34 
SCV H132 2H13 H 0 0 N N N 5.189  38.492 3.063 -3.905 0.499  -3.691 H132 SCV 35 
SCV H133 3H13 H 0 0 N N N 4.233  37.214 3.395 -4.372 -1.126 -3.156 H133 SCV 36 
SCV HC51 1HC5 H 0 0 N N N 13.208 39.265 4.119 -4.950 5.055  -3.139 HC51 SCV 37 
SCV HC52 2HC5 H 0 0 N N N 13.789 40.186 5.408 -4.983 3.319  -2.777 HC52 SCV 38 
SCV HN11 1HN1 H 0 0 N N N 14.770 36.665 7.957 -8.257 2.420  -6.278 HN11 SCV 39 
SCV HN12 2HN1 H 0 0 N N N 16.357 37.381 7.967 -9.409 2.008  -5.030 HN12 SCV 40 
SCV HO2  2HO  H 0 1 N N N 18.290 36.044 4.161 -8.466 6.873  -6.286 HO2  SCV 41 
SCV H141 1H14 H 0 0 N N N 7.339  36.732 0.884 -3.088 0.958  -1.193 H141 SCV 42 
SCV H142 2H14 H 0 0 N N N 8.407  36.415 2.306 -3.681 -0.679 -0.863 H142 SCV 43 
SCV H143 3H14 H 0 0 N N N 7.725  37.995 2.115 -2.025 -0.252 -0.445 H143 SCV 44 
SCV HO6  6HO  H 0 1 N N N 4.635  37.859 6.955 1.751  -0.751 -2.079 HO6  SCV 45 
SCV HN2  2HN  H 0 1 N N N 11.051 38.811 3.901 -2.734 4.284  -2.338 HN2  SCV 46 
SCV HS1  HS1  H 0 1 N N N 8.472  40.123 1.344 1.426  6.371  -2.412 HS1  SCV 47 
# 
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 
SCV C1  C2   SING N N 1  
SCV C1  O1   DOUB N N 2  
SCV C1  O2   SING N N 3  
SCV C2  C3   SING N N 4  
SCV C2  N1   SING N N 5  
SCV C2  HC2  SING N N 6  
SCV C3  C4   SING N N 7  
SCV C3  HC31 SING N N 8  
SCV C3  HC32 SING N N 9  
SCV C4  C5   SING N N 10 
SCV C4  HC41 SING N N 11 
SCV C4  HC42 SING N N 12 
SCV C7  N2   SING N N 13 
SCV C7  C8   SING N N 14 
SCV C7  C9   SING N N 15 
SCV C7  HC7  SING N N 16 
SCV C10 C12  SING N N 17 
SCV C10 O5   SING N N 18 
SCV C10 C11  SING N N 19 
SCV C10 HC01 SING N N 20 
SCV C12 C13  SING N N 21 
SCV C12 C14  SING N N 22 
SCV C12 HC21 SING N N 23 
SCV C13 H131 SING N N 24 
SCV C13 H132 SING N N 25 
SCV C13 H133 SING N N 26 
SCV C5  C6   SING N N 27 
SCV C5  HC51 SING N N 28 
SCV C5  HC52 SING N N 29 
SCV N1  HN11 SING N N 30 
SCV N1  HN12 SING N N 31 
SCV O2  HO2  SING N N 32 
SCV O5  C8   SING N N 33 
SCV C11 O6   SING N N 34 
SCV C11 O7   DOUB N N 35 
SCV C14 H141 SING N N 36 
SCV C14 H142 SING N N 37 
SCV C14 H143 SING N N 38 
SCV O6  HO6  SING N N 39 
SCV C6  O3   DOUB N N 40 
SCV C6  N2   SING N N 41 
SCV N2  HN2  SING N N 42 
SCV O4  C8   DOUB N N 43 
SCV C9  O8   DOUB N N 44 
SCV C9  S    SING N N 45 
SCV HS1 S    SING N N 46 
# 
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 
SCV SMILES           ACDLabs              10.04 O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(=O)S                                                                                                                                       
SCV InChI            InChI                1.02b InChI=1/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1/f/h16,18,20,25H 
SCV InChIKey         InChI                1.02b INECXHJFYVKZHW-XLMRCSORDM                                                                                                                                                              
SCV SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=O)C(O)=O                                                                                                                         
SCV SMILES           CACTVS               3.341 CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=O)C(O)=O                                                                                                                              
SCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](C(=O)O)OC(=O)[C@H](C(=O)S)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                          
SCV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)OC(=O)C(C(=O)S)NC(=O)CCCC(C(=O)O)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 
SCV "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)ethyl]-6-oxo-L-lysine                                   
SCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1,3-dioxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
