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- ChemComp-IN5: {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-A... -

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Basic information

EntryDatabase: PDB chemical components / ID: IN5
NameName: {1-[(3-hydroxy-methyl-5-phosphonooxy-methyl-pyridin-4-ylmethyl)-amino]-ethyl}-phosphonic acid

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Chemical information

Composition
Formula: C10H18N2O8P2 / Number of atoms: 40 / Formula weight: 356.206 / Formal charge: 0
Others

1bd0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IN5 / Model coordinates PDB-ID: 1BD0
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)OCc1cnc(c(O)c1CNC(C)P(=O)(O)O)C
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)P(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)P(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

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InChIKey

InChI 1.03WHDCJKAOZPBUAY-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{(1R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}phosphonic acid
OpenEye OEToolkits 1.5.0[(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethyl]phosphonic acid

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PDB entries

Showing all 4 items

PDB-1bd0:
ALANINE RACEMASE COMPLEXED WITH ALANINE PHOSPHONATE

PDB-2vd9:
The crystal structure of alanine racemase from Bacillus anthracis (BA0252) with bound L-Ala-P

PDB-4itx:
P113S mutant of E. coli Cystathionine beta-lyase MetC inhibited by reaction with L-Ala-P

PDB-4xbj:
Y274F alanine racemase from E. coli inhibited by l-ala-p

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