Chemical Components in the PDB

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VTA : Summary

Code

VTA

One-letter code

X

Molecule name

4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
OpenEye OEToolkits 2.0.7 4-[(1~{R},2~{R})-2-[2,4-bis(fluoranyl)phenyl]cyclopropyl]oxy-3-(5-methyl-1~{H}-pyrazol-3-yl)benzenecarbonitrile

Formula

C20 H15 F2 N3 O

Formal charge

0

Molecular weight

351.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4
SMILES CACTVS 3.385 Cc1[nH]nc(c1)c2cc(ccc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4ccc(cc4F)F)C#N
Canonical SMILES CACTVS 3.385 Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(cc4F)F)C#N

IUPAC InChI

InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1

IUPAC InChI key

QPKQDLGTZJBNKZ-FOIQADDNSA-N
VTA

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-11

Last modified at

2021-01-15

Status

Released

Obsoleted

Not Assigned