BioLiP

PDB

BioLiP

PDB CCD ID:

V02

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O S

InChI:

InChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1

InChIKey:

LKEJFEOGGYEWTI-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3
OpenEye OEToolkits 1.9.2	CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN
CACTVS 3.385	CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3
ACDLabs 12.01	S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN
OpenEye OEToolkits 1.9.2	CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN

Name:

3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol

ZINC:

ZINC000095584426

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).