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- ChemComp-PSZ: 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: PSZ
NameName: 4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C13H15N2O7PS / Number of atoms: 39 / Formula weight: 374.306 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PSZ / Ideal coordinates details: Corina V3.40
History
Create componentJun 12, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21)

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InChIKey

InChI 1.03SUKBSASAEROGCJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.04-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]thiophene-2-carboxylic acid

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PDB entries

Showing all 7 items

2q7w

2qa3

2qb2

2qb3

2qbt

3lqs

4y0i

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