BioLiP

PDB

BioLiP

PDB CCD ID:

S6J

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N4 O2

InChI:

InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1

InChIKey:

GRYXXSZANMHFDN-QTSITOFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O
OpenEye OEToolkits 2.0.7	C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)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]4C(CO)[CH]4C3
CACTVS 3.385	C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3

Name:

6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

ChEMBL:

CHEMBL4760155

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).