Chemical Components in the PDB

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H9V : Summary

Code

H9V

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
OpenEye OEToolkits 2.0.6 (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

Formal charge

0

Molecular weight

336.739 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

XHUZEPHBFHVYMY-YQQAZPJKSA-N
H9V

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-20

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned