Chemical Components in the PDB

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YXF : Summary

Code

YXF

One-letter code

X

Molecule name

4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
OpenEye OEToolkits 2.0.7 4-(3-ethyl-5-methyl-pyrazol-1-yl)aniline

Formula

C12 H15 N3

Formal charge

0

Molecular weight

201.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ccc(cc1)n1nc(cc1C)CC
SMILES CACTVS 3.385 CCc1cc(C)n(n1)c2ccc(N)cc2
SMILES OpenEye OEToolkits 2.0.7 CCc1cc(n(n1)c2ccc(cc2)N)C
Canonical SMILES CACTVS 3.385 CCc1cc(C)n(n1)c2ccc(N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1cc(n(n1)c2ccc(cc2)N)C

IUPAC InChI

InChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3

IUPAC InChI key

IFKTZSUEBRONFH-UHFFFAOYSA-N
YXF

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-03

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned