Chemical Components in the PDB

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WQ1 : Summary

Code

WQ1

One-letter code

X

Molecule name

(4-methylpyridin-3-yl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-methylpyridin-3-yl)methanol
OpenEye OEToolkits 2.0.7 (4-methylpyridin-3-yl)methanol

Formula

C7 H9 N O

Formal charge

0

Molecular weight

123.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(CO)c(cc1)C
SMILES CACTVS 3.385 Cc1ccncc1CO
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1CO
Canonical SMILES CACTVS 3.385 Cc1ccncc1CO
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1CO

IUPAC InChI

InChI=1S/C7H9NO/c1-6-2-3-8-4-7(6)5-9/h2-4,9H,5H2,1H3

IUPAC InChI key

YZWSTKQAGIQVJK-UHFFFAOYSA-N
WQ1

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned