BioLiP

PDB

BioLiP

PDB CCD ID:

J30

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O S

InChI:

InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2

InChIKey:

KGVPRVVVECAVEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS
CACTVS 3.370	SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
ACDLabs 12.01	O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS

Name:

4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol

ZINC:

ZINC000064746685

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).