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- ChemComp-X8H: (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: X8H
NameName: (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C14H19N2O7P / Number of atoms: 43 / Formula weight: 358.284 / Formal charge: 0
Others

8ez1

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EZ1
History
Create componentNov 6, 2022
Initial releaseFeb 22, 2023
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 12.01Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC(CC2=N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@H](CC2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)O)O

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InChI

InChI 1.06InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12-/t8-,9+/m0/s1

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InChIKey

InChI 1.06CTOWFYUCLIAQOJ-XPIHRMQRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},4~{S})-3-azanylidene-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]cyclopentane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8ez1:
Human Ornithine Aminotransferase (hOAT) co-crystallized with its inactivator 3-Amino-4-fluorocyclopentenecarboxylic Acid

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