1BX

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

Created:	2012-11-29
Last modified:	2013-05-22

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1 entries where 1BX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

2D diagram of 1BX

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Chemical Component Summary
Name	1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	6-[(4-hydroxyphenyl)methyl]-4-methyl-1-oxidanyl-pyridin-2-one
Formula	C₁₃ H₁₃ N O₃
Molecular Weight	231.247
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	ABLXOGHWKHJQAM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2386127
PubChem	71816506
ChEMBL	CHEMBL2386127

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.