BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5Y

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c1-21-14-5-3-2-4-10(14)8-15(19)18-9-12(16(17)20)6-11-7-13(11)18/h2-5,11-13H,6-9H2,1H3,(H2,17,20)/t11?,12-,13+/m0/s1

InChIKey:

POUPHNLBVXGGPW-LWNNLKQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC(CC3C2C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2C[C@H](C[C@@H]3[C@H]2C3)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CC(CC2CC21)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[CH](C[CH]3C[CH]23)C(N)=O

Name:

(1S,4S,6R)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[4.1.0]heptane-4-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).