BioLiP

PDB

BioLiP

PDB CCD ID:

JZM

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl N4 S

InChI:

InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)

InChIKey:

AVRPDIOCAAWICH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N
ACDLabs 11.02	Clc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3
CACTVS 3.352	Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1

Name:

5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine

ChEMBL:

CHEMBL310759

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).