BioLiP

PDB

BioLiP

PDB CCD ID:

DQ8

Number of entries in BioLiP:

Chemical formula:

C23 H23 N O S

InChI:

InChI=1S/C23H23NOS/c1-18(25)19-9-8-14-22(17-19)23(26-16-15-24,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17H,15-16,24H2,1H3

InChIKey:

FYVIRCUVQLOZOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3
ACDLabs 12.01	O=C(c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3)C
OpenEye OEToolkits 1.9.2	CC(=O)c1cccc(c1)C(c2ccccc2)(c3ccccc3)SCCN

Name:

1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone

ChEMBL:

CHEMBL2022990

ZINC:

ZINC000084603173

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).