BioLiP

PDB

BioLiP

PDB CCD ID:

HCG

Number of entries in BioLiP:

Chemical formula:

C11 H19 N3 O6 S

InChI:

InChI=1S/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

InChIKey:

XFOOPZIJVVDYHI-BQBZGAKWSA-N

SMILES:

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

Name:

DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE

ChEMBL:

CHEMBL1233255

ZINC:

ZINC000006184856

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).