BioLiP

PDB

BioLiP

PDB CCD ID:

XUZ

Number of entries in BioLiP:

Chemical formula:

C29 H14 Cl F5 N6 O2

InChI:

InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1

InChIKey:

VYWRYBZVVSPTQN-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)[C@H]2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2)Cl
CACTVS 3.385	Fc1ccc(Cl)c(c1)[C@@H]2NC(=O)c3cc(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6ncnn6c5C#N
CACTVS 3.385	Fc1ccc(Cl)c(c1)[CH]2NC(=O)c3cc(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6ncnn6c5C#N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)C2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2)Cl
ACDLabs 12.01	FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c3cc(F)ccc3Cl)c21)c1ccc2ncnn2c1C#N

Name:

N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide;
RLY-2608

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).