Chemical Components in the PDB

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UWV : Summary

Code

UWV

One-letter code

X

Molecule name

2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline
OpenEye OEToolkits 2.0.7 2-fluoranyl-~{N}-(1~{H}-pyrazol-3-ylmethyl)aniline

Formula

C10 H10 F N3

Formal charge

0

Molecular weight

191.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nc(CNc1ccccc1F)cc2
SMILES CACTVS 3.385 Fc1ccccc1NCc2cc[nH]n2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)NCc2cc[nH]n2)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1NCc2cc[nH]n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)NCc2cc[nH]n2)F

IUPAC InChI

InChI=1S/C10H10FN3/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-14-8/h1-6,12H,7H2,(H,13,14)

IUPAC InChI key

IREDHAFKGFKXRR-UHFFFAOYSA-N
UWV

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-03

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned