BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPX

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl2 F3 N2 O5

InChI:

InChI=1S/C28H21Cl2F3N2O5/c29-16-8-10-22-19(13-16)25(34-35(22)26(36)24-20(28(31,32)33)5-3-6-21(24)30)18-9-7-15(27(37)38)12-23(18)40-14-17-4-1-2-11-39-17/h3,5-10,12-13,17H,1-2,4,11,14H2,(H,37,38)/t17-/m0/s1

InChIKey:

PAPIROLETHZWSC-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OC[C@@H]5CCCCO5)C(=O)O)Cl)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccc(c(OC[CH]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
CACTVS 3.385	OC(=O)c1ccc(c(OC[C@@H]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCCO5)C(=O)O)Cl)C(F)(F)F

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(2~{S})-oxan-2-yl]methoxy]benzoic acid

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).