BioLiP

PDB

BioLiP

PDB CCD ID:

RZA

Number of entries in BioLiP:

Chemical formula:

C15 H17 F3 N4 O3

InChI:

InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1

InChIKey:

HARCSJOAFSSBOB-FPQWWODTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O
CACTVS 3.385	C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3
CACTVS 3.385	C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3
OpenEye OEToolkits 2.0.7	C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O

Name:

6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

ChEMBL:

CHEMBL4798024

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).