Chemical Components in the PDB

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HDJ : Summary

Code

HDJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R})-3-[4-[2,6-bis(fluoranyl)-4-methyl-phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile

Formula

C18 H15 F3 N2

Formal charge

0

Molecular weight

316.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F
SMILES CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F
Canonical SMILES CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F

IUPAC InChI

InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1

IUPAC InChI key

OZFKPHFHTNQIQS-XYJFISCASA-N
HDJ

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-27

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned