BioLiP

PDB

BioLiP

PDB CCD ID:

A1B28

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-10(13)8-14(19)18-7-6-11-12(9-18)15(11)16(17)20/h2-5,11-12,15H,6-9H2,1H3,(H2,17,20)/t11-,12+,15+/m1/s1

InChIKey:

UZZFRRNYJXSFIQ-XUJVJEKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC3C(C2)C3C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(N)=O
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CCC2C(C2C1)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2CC[CH]3[CH](C2)[CH]3C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(=O)N

Name:

(1S,6S,7S)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[4.1.0]heptane-7-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).