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1BX : Summary
Code
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1BX
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One-letter code
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X
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Molecule name
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1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
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Systematic names
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Formula
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C13 H13 N O3
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Formal charge
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0
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Molecular weight
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231.247 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C |
SMILES
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CACTVS |
3.370 |
CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O |
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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 |
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wwPDB Information |
Atom count
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30 (17 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-11-29
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Last modified at
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2013-05-17
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Status
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Released
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Obsoleted
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Not Assigned
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