BioLiP

PDB

BioLiP

PDB CCD ID:

A96

Number of entries in BioLiP:

Chemical formula:

C19 H11 Cl F3 N5 O2

InChI:

InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

InChIKey:

FEGRQUWSKADGSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4
CACTVS 3.341	FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1

Name:

6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

ChEMBL:

CHEMBL491429

DrugBank:

DB07326

ZINC:

ZINC000020149010

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).