data_CDH
# 
_chem_comp.id                                    CDH 
_chem_comp.name                                  D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE 
_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                     2004-03-17 
_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                     CDH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UZW 
_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 
CDH O43  O43  O 0 1 N N N 4.364 36.169 5.217 2.449  -4.547 -0.768 O43  CDH 1  
CDH C31  C31  C 0 1 N N N 5.204 37.074 5.379 3.406  -3.818 -0.536 C31  CDH 2  
CDH O42  O42  O 0 1 N N N 5.119 37.912 6.300 4.212  -3.983 0.541  O42  CDH 3  
CDH C30  C30  C 0 1 N N R 6.380 37.131 4.391 3.848  -2.680 -1.439 C30  CDH 4  
CDH C32  C32  C 0 1 N N N 5.915 36.622 2.932 2.749  -1.654 -1.569 C32  CDH 5  
CDH C37  C37  C 0 1 N N N 4.792 36.491 2.493 2.193  -1.389 -2.763 C37  CDH 6  
CDH C33  C33  C 0 1 N N N 7.041 36.265 1.973 2.275  -0.946 -0.328 C33  CDH 7  
CDH N29  N29  N 0 1 N N N 7.094 38.383 4.611 5.068  -2.053 -0.988 N29  CDH 8  
CDH C13  C13  C 0 1 N N N 8.039 38.582 5.560 6.016  -1.542 -1.863 C13  CDH 9  
CDH O18  O18  O 0 1 N N N 7.957 38.045 6.642 5.924  -1.567 -3.089 O18  CDH 10 
CDH C12  C12  C 0 1 N N S 9.168 39.546 5.175 7.198  -0.909 -1.131 C12  CDH 11 
CDH C16  C16  C 0 1 N N N 8.869 40.308 3.864 6.792  0.239  -0.203 C16  CDH 12 
CDH S    S    S 0 1 N N N 8.641 39.602 3.031 5.995  1.633  -1.066 S    CDH 13 
CDH N30  N30  N 0 1 N N N ?     ?      ?     8.189  -0.509 -2.101 N30  CDH 14 
CDH C25  C25  C 0 1 N N N ?     ?      ?     9.549  -0.574 -1.834 C25  CDH 15 
CDH O25  O25  O 0 1 N N N ?     ?      ?     10.041 -0.967 -0.780 O25  CDH 16 
CDH C24  C24  C 0 1 N N N ?     ?      ?     10.374 -0.096 -3.015 C24  CDH 17 
CDH C23  C23  C 0 1 N N N ?     ?      ?     11.876 -0.160 -2.741 C23  CDH 18 
CDH C22  C22  C 0 1 N N N ?     ?      ?     12.680 0.371  -3.936 C22  CDH 19 
CDH C21  C21  C 0 1 N N S ?     ?      ?     14.201 0.391  -3.723 C21  CDH 20 
CDH N31  N31  N 0 1 N N N ?     ?      ?     14.735 -0.958 -3.548 N31  CDH 21 
CDH C20  C20  C 0 1 N N N ?     ?      ?     14.599 1.219  -2.518 C20  CDH 22 
CDH O20  O20  O 0 1 N N N ?     ?      ?     15.198 0.819  -1.530 O20  CDH 23 
CDH O21  O21  O 0 1 N N N ?     ?      ?     14.209 2.511  -2.679 O21  CDH 24 
CDH H42  H42  H 0 1 N N N 4.342 37.737 6.818 3.934  -4.744 1.094  H42  CDH 25 
CDH H30  H30  H 0 1 N N N 7.190 36.404 4.550 4.092  -3.130 -2.409 H30  CDH 26 
CDH H371 1H37 H 0 0 N N N 4.818 36.128 1.476 2.524  -1.891 -3.666 H371 CDH 27 
CDH H372 2H37 H 0 0 N N N 3.889 36.708 3.044 1.394  -0.662 -2.865 H372 CDH 28 
CDH H331 1H33 H 0 0 N N N 6.640 36.179 0.952 1.961  -1.666 0.433  H331 CDH 29 
CDH H332 2H33 H 0 0 N N N 7.809 37.052 2.000 1.419  -0.293 -0.531 H332 CDH 30 
CDH H333 3H33 H 0 0 N N N 7.488 35.306 2.273 3.070  -0.320 0.089  H333 CDH 31 
CDH H29  H29  H 0 1 N N N 6.868 39.154 4.015 5.247  -2.028 0.012  H29  CDH 32 
CDH H121 1H12 H 0 0 N N N 9.892 40.238 5.629 7.674  -1.694 -0.530 H121 CDH 33 
CDH H161 1H16 H 0 0 N N N 8.001 40.964 4.023 6.095  -0.114 0.563  H161 CDH 34 
CDH H162 2H16 H 0 0 N N N 9.758 40.896 3.591 7.675  0.634  0.310  H162 CDH 35 
CDH HS   HS   H 0 1 N N N 8.552 40.262 1.915 4.970  1.752  -0.212 HS   CDH 36 
CDH H30N NH30 H 0 0 N N N ?     ?      ?     7.869  -0.160 -3.000 H30N CDH 37 
CDH H241 1H24 H 0 0 N N N ?     ?      ?     10.079 0.936  -3.243 H241 CDH 38 
CDH H242 2H24 H 0 0 N N N ?     ?      ?     10.125 -0.718 -3.882 H242 CDH 39 
CDH H231 1H23 H 0 0 N N N ?     ?      ?     12.160 -1.197 -2.526 H231 CDH 40 
CDH H232 2H23 H 0 0 N N N ?     ?      ?     12.106 0.426  -1.843 H232 CDH 41 
CDH H221 1H22 H 0 0 N N N ?     ?      ?     12.452 -0.240 -4.819 H221 CDH 42 
CDH H222 2H22 H 0 0 N N N ?     ?      ?     12.335 1.387  -4.169 H222 CDH 43 
CDH H211 1H21 H 0 0 N N N ?     ?      ?     14.685 0.833  -4.602 H211 CDH 44 
CDH H311 1H31 H 0 0 N N N ?     ?      ?     14.798 -1.320 -2.622 H311 CDH 45 
CDH H312 2H31 H 0 0 N N N ?     ?      ?     15.200 -1.381 -4.322 H312 CDH 46 
CDH H21  H21  H 0 1 N N N ?     ?      ?     14.468 3.069  -1.914 H21  CDH 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 
CDH O43 C31  DOUB N N 1  
CDH C31 O42  SING N N 2  
CDH C31 C30  SING N N 3  
CDH O42 H42  SING N N 4  
CDH C30 C32  SING N N 5  
CDH C30 N29  SING N N 6  
CDH C30 H30  SING N N 7  
CDH C32 C37  DOUB N N 8  
CDH C32 C33  SING N N 9  
CDH C37 H371 SING N N 10 
CDH C37 H372 SING N N 11 
CDH C33 H331 SING N N 12 
CDH C33 H332 SING N N 13 
CDH C33 H333 SING N N 14 
CDH N29 C13  SING N N 15 
CDH N29 H29  SING N N 16 
CDH C13 O18  DOUB N N 17 
CDH C13 C12  SING N N 18 
CDH C12 C16  SING N N 19 
CDH C12 N30  SING N N 20 
CDH C12 H121 SING N N 21 
CDH C16 S    SING N N 22 
CDH C16 H161 SING N N 23 
CDH C16 H162 SING N N 24 
CDH S   HS   SING N N 25 
CDH N30 C25  SING N N 26 
CDH N30 H30N SING N N 27 
CDH C25 O25  DOUB N N 28 
CDH C25 C24  SING N N 29 
CDH C24 C23  SING N N 30 
CDH C24 H241 SING N N 31 
CDH C24 H242 SING N N 32 
CDH C23 C22  SING N N 33 
CDH C23 H231 SING N N 34 
CDH C23 H232 SING N N 35 
CDH C22 C21  SING N N 36 
CDH C22 H221 SING N N 37 
CDH C22 H222 SING N N 38 
CDH C21 N31  SING N N 39 
CDH C21 C20  SING N N 40 
CDH C21 H211 SING N N 41 
CDH N31 H311 SING N N 42 
CDH N31 H312 SING N N 43 
CDH C20 O20  DOUB N N 44 
CDH C20 O21  SING N N 45 
CDH O21 H21  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 
CDH SMILES           ACDLabs              10.04 O=C(NC(C(=C)\C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS                                                                                                                                       
CDH InChI            InChI                1.02b InChI=1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8?,9?,11-/m1/s1/f/h16-17,20,22H 
CDH InChIKey         InChI                1.02b BGZJEMYSINIAHS-HKUVWQPMDQ                                                                                                                                                            
CDH SMILES_CANONICAL CACTVS               3.341 CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O                                                                                                                               
CDH SMILES           CACTVS               3.341 CC(=C)[CH](NC(=O)[CH](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O                                                                                                                                  
CDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                           
CDH SMILES           "OpenEye OEToolkits" 1.5.0 CC(=C)C(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 
CDH "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxolysine                                 
CDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxo-but-3-en-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
