BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6N

Number of entries in BioLiP:

Chemical formula:

C28 H22 Cl2 F3 N3 O4

InChI:

InChI=1S/C28H22Cl2F3N3O4/c29-17-7-9-22-19(12-17)25(35-36(22)26(37)24-20(28(31,32)33)4-1-5-21(24)30)18-8-6-16(27(38)39)11-23(18)40-14-15-3-2-10-34-13-15/h1,4-9,11-12,15,34H,2-3,10,13-14H2,(H,38,39)/t15-/m1/s1

InChIKey:

JWPPVSRAHDQLMH-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OC[C@@H]2CCCNC2)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(cc4OCC5CCCNC5)C(=O)O)Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OC[C@@H]5CCCNC5)C(=O)O)Cl)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccc(c(OC[CH]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{R})-piperidin-3-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).