data_BCV
# 
_chem_comp.id                                    BCV 
_chem_comp.name                                  D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-13 
_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                        361.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BCV 
_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        ? 
_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 
BCV N14  N14  N 0 1 N N N 15.715 36.533 7.694 6.433  1.234  0.164  N14  BCV 1  
BCV C2   C2   C 0 1 N N S 15.803 36.371 6.221 6.253  -0.189 0.483  C2   BCV 2  
BCV C1   C1   C 0 1 N N N 17.238 36.227 5.658 7.465  -0.962 0.032  C1   BCV 3  
BCV O19  O19  O 0 1 N N N 18.168 36.363 6.477 8.206  -0.493 -0.798 O19  BCV 4  
BCV O20  O20  O 0 1 N N N 17.361 35.974 4.438 7.721  -2.173 0.553  O20  BCV 5  
BCV C3   C3   C 0 1 N N N 15.226 37.594 5.527 5.012  -0.720 -0.238 C3   BCV 6  
BCV C4   C4   C 0 1 N N N 13.825 37.996 6.013 3.766  -0.021 0.310  C4   BCV 7  
BCV C7   C7   C 0 1 N N N 13.349 39.235 5.246 2.525  -0.552 -0.411 C7   BCV 8  
BCV C10  C10  C 0 1 N N N 11.920 39.590 5.684 1.298  0.136  0.129  C10  BCV 9  
BCV O15  O15  O 0 1 N N N 11.613 39.865 6.853 1.405  0.969  1.004  O15  BCV 10 
BCV N11  N11  N 0 1 N N N 10.953 39.525 4.779 0.081  -0.174 -0.361 N11  BCV 11 
BCV C12  C12  C 0 1 N N R 9.516  39.783 4.995 -1.112 0.495  0.164  C12  BCV 12 
BCV C16  C16  C 0 1 N N N 9.092  40.649 3.813 -1.317 1.822  -0.570 C16  BCV 13 
BCV S17  S17  S 0 1 N N N 9.371  39.804 2.218 0.132  2.883  -0.316 S17  BCV 14 
BCV C13  C13  C 0 1 N N N 8.734  38.459 4.999 -2.316 -0.387 -0.047 C13  BCV 15 
BCV O18  O18  O 0 1 N N N 9.327  37.386 4.858 -2.190 -1.468 -0.583 O18  BCV 16 
BCV N29  N29  N 0 1 N N N 7.412  38.428 5.100 -3.533 0.026  0.359  N29  BCV 17 
BCV C30  C30  C 0 1 N N R 6.523  37.254 4.870 -4.703 -0.831 0.154  C30  BCV 18 
BCV C31  C31  C 0 1 N N N 5.188  37.295 5.584 -5.760 -0.490 1.173  C31  BCV 19 
BCV O42  O42  O 0 1 N N N 5.085  38.209 6.419 -5.557 0.380  1.986  O42  BCV 20 
BCV O43  O43  O 0 1 N N N 4.349  36.415 5.309 -6.928 -1.152 1.176  O43  BCV 21 
BCV C32  C32  C 0 1 N N N 6.525  37.016 3.324 -5.259 -0.607 -1.253 C32  BCV 22 
BCV C37  C37  C 0 1 N N N 6.183  35.770 2.512 -6.492 -1.416 -1.663 C37  BCV 23 
BCV C33  C33  C 0 1 N N N 7.065  36.855 1.893 -6.621 0.081  -1.373 C33  BCV 24 
BCV H141 1H14 H 0 0 N N N 16.510 37.043 8.021 7.312  1.513  0.573  H141 BCV 25 
BCV H142 2H14 H 0 0 N N N 15.695 35.632 8.128 6.546  1.295  -0.836 H142 BCV 26 
BCV H2   H2   H 0 1 N N N 15.250 35.440 6.026 6.126  -0.307 1.559  H2   BCV 27 
BCV H20  H20  H 0 1 N N N 18.283 35.899 4.221 8.499  -2.669 0.264  H20  BCV 28 
BCV H3C1 1H3C H 0 0 N N N 15.131 37.339 4.461 5.100  -0.521 -1.306 H3C1 BCV 29 
BCV H3C2 2H3C H 0 0 N N N 15.904 38.440 5.714 4.928  -1.794 -0.073 H3C2 BCV 30 
BCV H4C1 1H4C H 0 0 N N N 13.864 38.225 7.088 3.678  -0.220 1.378  H4C1 BCV 31 
BCV H4C2 2H4C H 0 0 N N N 13.125 37.166 5.837 3.850  1.053  0.146  H4C2 BCV 32 
BCV H7C1 1H7C H 0 0 N N N 13.360 39.025 4.166 2.613  -0.354 -1.479 H7C1 BCV 33 
BCV H7C2 2H7C H 0 0 N N N 14.019 40.080 5.462 2.441  -1.626 -0.246 H7C2 BCV 34 
BCV H11  H11  H 0 1 N N N 11.227 39.274 3.850 -0.005 -0.840 -1.061 H11  BCV 35 
BCV H12  H12  H 0 1 N N N 9.320  40.274 5.959 -0.983 0.685  1.229  H12  BCV 36 
BCV H161 1H16 H 0 0 N N N 9.698  41.567 3.825 -1.446 1.632  -1.636 H161 BCV 37 
BCV H162 2H16 H 0 0 N N N 8.020  40.876 3.909 -2.205 2.319  -0.180 H162 BCV 38 
BCV H17  H17  H 0 1 N N N 9.437  40.686 1.265 -0.243 3.964  -1.023 H17  BCV 39 
BCV H29  H29  H 0 1 N N N 6.964  39.284 5.358 -3.634 0.890  0.788  H29  BCV 40 
BCV H30  H30  H 0 1 N N N 6.910  36.351 5.364 -4.413 -1.876 0.268  H30  BCV 41 
BCV H43  H43  H 0 1 N N N 3.575  36.535 5.847 -7.606 -0.933 1.829  H43  BCV 42 
BCV H32  H32  H 0 1 N N N 6.373  37.943 3.896 -4.518 -0.394 -2.023 H32  BCV 43 
BCV H371 1H37 H 0 0 N N N 5.260  35.246 2.224 -6.561 -1.735 -2.703 H371 BCV 44 
BCV H372 2H37 H 0 0 N N N 6.387  34.707 2.710 -6.906 -2.108 -0.930 H372 BCV 45 
BCV H331 1H33 H 0 0 N N N 8.052  36.895 1.408 -7.120 0.373  -0.450 H331 BCV 46 
BCV H332 2H33 H 0 0 N N N 6.926  37.474 0.994 -6.775 0.746  -2.223 H332 BCV 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 
BCV N14 C2   SING N N 1  
BCV N14 H141 SING N N 2  
BCV N14 H142 SING N N 3  
BCV C2  C1   SING N N 4  
BCV C2  C3   SING N N 5  
BCV C2  H2   SING N N 6  
BCV C1  O19  DOUB N N 7  
BCV C1  O20  SING N N 8  
BCV O20 H20  SING N N 9  
BCV C3  C4   SING N N 10 
BCV C3  H3C1 SING N N 11 
BCV C3  H3C2 SING N N 12 
BCV C4  C7   SING N N 13 
BCV C4  H4C1 SING N N 14 
BCV C4  H4C2 SING N N 15 
BCV C7  C10  SING N N 16 
BCV C7  H7C1 SING N N 17 
BCV C7  H7C2 SING N N 18 
BCV C10 O15  DOUB N N 19 
BCV C10 N11  SING N N 20 
BCV N11 C12  SING N N 21 
BCV N11 H11  SING N N 22 
BCV C12 C16  SING N N 23 
BCV C12 C13  SING N N 24 
BCV C12 H12  SING N N 25 
BCV C16 S17  SING N N 26 
BCV C16 H161 SING N N 27 
BCV C16 H162 SING N N 28 
BCV S17 H17  SING N N 29 
BCV C13 O18  DOUB N N 30 
BCV C13 N29  SING N N 31 
BCV N29 C30  SING N N 32 
BCV N29 H29  SING N N 33 
BCV C30 C31  SING N N 34 
BCV C30 C32  SING N N 35 
BCV C30 H30  SING N N 36 
BCV C31 O42  DOUB N N 37 
BCV C31 O43  SING N N 38 
BCV O43 H43  SING N N 39 
BCV C32 C37  SING N N 40 
BCV C32 C33  SING N N 41 
BCV C32 H32  SING N N 42 
BCV C37 C33  SING N N 43 
BCV C37 H371 SING N N 44 
BCV C37 H372 SING N N 45 
BCV C33 H331 SING N N 46 
BCV C33 H332 SING N N 47 
# 
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 
BCV SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)C1CC1                                                                                                                                     
BCV InChI            InChI                1.02b InChI=1/C14H23N3O6S/c15-8(13(20)21)2-1-3-10(18)16-9(6-24)12(19)17-11(14(22)23)7-4-5-7/h7-9,11,24H,1-6,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1/f/h16-17,20,22H 
BCV InChIKey         InChI                1.02b QDTDEZBVMFHOLY-RMCHSPLRDQ                                                                                                                                                        
BCV SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O)=O                                                                                                                       
BCV SMILES           CACTVS               3.341 N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C1CC1)C(O)=O)C(O)=O                                                                                                                            
BCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                        
BCV SMILES           "OpenEye OEToolkits" 1.5.0 C1CC1C(C(=O)O)NC(=O)C(CS)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 
BCV "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R)-2-{[(R)-carboxy(cyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine                                  
BCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-cyclopropyl-2-hydroxy-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
