BioLiP

PDB

BioLiP

PDB CCD ID:

MP2

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O5 S

InChI:

InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

InChIKey:

DHTSUHYTYUXMOL-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O
ACDLabs 10.04	O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O
CACTVS 3.341	OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1
CACTVS 3.341	OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1

Name:

N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE;
N-CARBOBENZOXY-CYSTEINYL-GLYCINE

DrugBank:

DB08199

ZINC:

ZINC000024777153

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).