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- ChemComp-X8B: (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X8B
NameName: (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid
Synonyms: 3-Amino-4-fluorocyclopentenecarboxylic Acid

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Chemical information

Composition
Formula: C14H15N2O7P / Number of atoms: 39 / Formula weight: 354.252 / Formal charge: 0
Others

8ez1

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8B / 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(\C=C2/CC(=CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=C2CC(=CC2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7[H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O

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InChI

InChI 1.06InChI=1S/C14H15N2O7P/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/h3-5,15,17H,2,6H2,1H3,(H,18,19)(H2,20,21,22)/b8-3+,15-12+

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InChIKey

InChI 1.06NSAJRPMHFRLIPA-LEGHTLSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7(4~{E})-3-azanylidene-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]cyclopentene-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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