BioLiP

PDB

BioLiP

PDB CCD ID:

KGT

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O7 S

InChI:

InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1

InChIKey:

PMIVQUCENWNWHX-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O
CACTVS 3.370	OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(O)=O
ACDLabs 12.01	O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS
OpenEye OEToolkits 1.7.6	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)C(=O)O

Name:

N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine

ZINC:

ZINC000098209073

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).