Chemical Components in the PDB

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1BX : Summary

Code

1BX

One-letter code

X

Molecule name

1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-[(4-hydroxyphenyl)methyl]-4-methyl-1-oxidanyl-pyridin-2-one

Formula

C13 H13 N O3

Formal charge

0

Molecular weight

231.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O
Canonical SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O

IUPAC InChI

InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3

IUPAC InChI key

ABLXOGHWKHJQAM-UHFFFAOYSA-N
1BX

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-29

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned