BioLiP

PDB

BioLiP

PDB CCD ID:

WK6

Number of entries in BioLiP:

Chemical formula:

C18 H24 N4 O6 S2

InChI:

InChI=1S/C18H24N4O6S2/c19-12(17(27)28)6-7-14(23)22-13(16(26)20-9-15(24)25)10-30-18(29)21-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)/t12-,13+/m0/s1

InChIKey:

MGUPJNNTVYXHBZ-QWHCGFSZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385	N[C@@H](CCC(=O)N[C@H](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)CCC(=O)NC(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O
CACTVS 3.385	N[CH](CCC(=O)N[CH](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O

Name:

L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine

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).