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BioLiP

PDB CCD ID: A96
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4
CACTVS 3.341FC(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, Peter L 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).

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