BioLiP

PDB

BioLiP

PDB CCD ID:

EEO

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O3 S

InChI:

InChI=1S/C11H19NO3S/c1-8(7-16)10(13)12-6-4-2-3-5-9(12)11(14)15/h8-9,16H,2-7H2,1H3,(H,14,15)/t8-,9-/m1/s1

InChIKey:

AKICLYTXRQJFDT-RKDXNWHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CS)C(=O)N1CCCCCC1C(=O)O
CACTVS 3.385	C[CH](CS)C(=O)N1CCCCC[CH]1C(O)=O
CACTVS 3.385	C[C@H](CS)C(=O)N1CCCCC[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](CS)C(=O)N1CCCCC[C@@H]1C(=O)O

Name:

(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid

ChEMBL:

CHEMBL4764694

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).