BioLiP

PDB

BioLiP

PDB CCD ID:

VKP

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl2 N5 S

InChI:

InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)

InChIKey:

VPEZYDNNURIHBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
CACTVS 3.385	CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2

Name:

6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine

ChEMBL:

CHEMBL4762625

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).