BioLiP

PDB

BioLiP

PDB CCD ID:

ASV

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O6 S

InChI:

InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

InChIKey:

JJJCGQKXGIRXKN-YIZRAAEISA-N

SMILES:

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

Name:

DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE

DrugBank:

DB03427

ZINC:

ZINC000006363128

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).