Chemical Components in the PDB

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W1Y : Summary

Code

W1Y

One-letter code

X

Molecule name

N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
OpenEye OEToolkits 2.0.7 ~{N}-methyl-1-(1-phenylpyrazol-4-yl)methanamine

Formula

C11 H13 N3

Formal charge

0

Molecular weight

187.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1n(cc(CNC)c1)c2ccccc2
SMILES CACTVS 3.385 CNCc1cnn(c1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CNCc1cnn(c1)c2ccccc2
Canonical SMILES CACTVS 3.385 CNCc1cnn(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CNCc1cnn(c1)c2ccccc2

IUPAC InChI

InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3

IUPAC InChI key

SZXULAAYIBSASF-UHFFFAOYSA-N
W1Y

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned