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BioLiP

PDB CCD ID: W05
Number of entries in BioLiP: 2
Chemical formula: C12 H21 N3 O6 S
InChI: InChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1
InChIKey: SYXVLKYCLDJBRU-CSMHCCOUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341C[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
CACTVS 3.341C[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Name:DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
ZINC: ZINC000016051595
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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