BioLiP

PDB

BioLiP

PDB CCD ID:

0D3

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3 S

InChI:

InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1

InChIKey:

AUJQAKJLNYFOHT-CMPLNLGQSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
CACTVS 3.352	C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O
CACTVS 3.352	C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O

Name:

N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide

ChEMBL:

CHEMBL2372446

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).