BioLiP

PDB

BioLiP

PDB CCD ID:

XVI

Number of entries in BioLiP:

Chemical formula:

C23 H21 F3 N4 O3

InChI:

InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1

InChIKey:

BDTLFPRHEXLZDV-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC
CACTVS 3.385	COc1cc(cc(OC(F)F)c1C(=O)N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)C#N
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)NC4CC4F)OC

Name:

2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide

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).