BioLiP

PDB

BioLiP

PDB CCD ID:

83Q

Number of entries in BioLiP:

Chemical formula:

C17 H21 Cl2 N5 S

InChI:

InChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)

InChIKey:

HFZSVNQUAOVFHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)CN

Name:

6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine

ChEMBL:

CHEMBL4789106

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).