BioLiP

PDB

BioLiP

PDB CCD ID:

CDH

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O6 S

InChI:

InChI=1S/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

InChIKey:

BGZJEMYSINIAHS-NWGYLPEXSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O
CACTVS 3.341	CC(=C)[CH](NC(=O)[CH](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(NC(C(=C)\C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
OpenEye OEToolkits 1.5.0	CC(=C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
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

Name:

D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE

DrugBank:

DB02582

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).