Chemical Components in the PDB

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CQJ : Summary

Code

CQJ

One-letter code

X

Molecule name

4-methylpyridin-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylpyridin-2-ol
OpenEye OEToolkits 2.0.6 4-methylpyridin-2-ol

Formula

C6 H7 N O

Formal charge

0

Molecular weight

109.126 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(O)cc(ccn1)C
SMILES CACTVS 3.385 Cc1ccnc(O)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccnc(c1)O
Canonical SMILES CACTVS 3.385 Cc1ccnc(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccnc(c1)O

IUPAC InChI

InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)

IUPAC InChI key

YBDRFJXGJQULGH-UHFFFAOYSA-N
CQJ

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-28

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned