BioLiP

PDB

BioLiP

PDB CCD ID:

VX1

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl N4 O

InChI:

InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

InChIKey:

AQVFETGXIRKVAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl
ACDLabs 10.04	Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4

Name:

4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL409038

DrugBank:

DB08707

ZINC:

ZINC000002567089

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).