BioLiP

PDB

BioLiP

PDB CCD ID:

FNZ

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N4 O

InChI:

InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1

InChIKey:

SLJZVZKQYSKYNV-MSOLQXFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F
ACDLabs 10.04	Fc1ccc(cc1)CC(O)C(c2ccc(C#N)cc2)n3ncnc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F
CACTVS 3.341	O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N
CACTVS 3.341	O[CH](Cc1ccc(F)cc1)[CH](n2cncn2)c3ccc(cc3)C#N

Name:

4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRIAZOL-1-YL)PROPYL]BENZONITRILE

ZINC:

ZINC000003604395

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).