H9V

(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile

Created:	2018-06-20
Last modified:	2018-07-04

Find Related PDB Entry
2 entries where H9V is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	3
Bond Count	37
Aromatic Bond Count	12

2D diagram of H9V

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R})-3-[4-[4-chloranyl-2,6-bis(fluoranyl)phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile
Formula	C₁₇ H₁₂ Cl F₃ N₂
Molecular Weight	336.739
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
SMILES	CACTVS	3.385	FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF
Canonical SMILES	CACTVS	3.385	FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF
InChI	InChI	1.03	InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
InChIKey	InChI	1.03	XHUZEPHBFHVYMY-YQQAZPJKSA-N

Related Resource References

Resource Name	Reference
PubChem	134613163

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.