BioLiP

PDB

BioLiP

PDB CCD ID:

A1B40

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O2 S

InChI:

InChI=1S/C15H18N2O2S/c1-20-12-5-3-2-4-10(12)6-13(18)17-8-11-7-15(11,9-17)14(16)19/h2-5,11H,6-9H2,1H3,(H2,16,19)/t11-,15-/m0/s1

InChIKey:

AOZJVCFGWITQNR-NHYWBVRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC3CC3(C2)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[CH]3C[C]3(C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(=O)N
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CC2CC2(C1)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(N)=O

Name:

(1R,5R)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide

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).