BioLiP

PDB

BioLiP

PDB CCD ID:

W8I

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl2 N5 S

InChI:

InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3

InChIKey:

ACCDLDCDCLNKCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N
CACTVS 3.385	CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
ACDLabs 12.01	Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl

Name:

1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine

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).