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- ChemComp-Y3D: (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3D
NameName: (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C14H17N2O8P / Number of atoms: 42 / Formula weight: 372.267 / Formal charge: 0
Others

7lk0

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LK0
History
Create componentFeb 1, 2021
Initial releaseFeb 16, 2022
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 12.01[C@H](c1c(cnc(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC2=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2=O)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H17N2O8P/c1-7-13(18)10(9(4-15-7)6-24-25(21,22)23)5-16-11-2-8(14(19)20)3-12(11)17/h4-5,8,11,18H,2-3,6H2,1H3,(H,19,20)(H2,21,22,23)/b16-5+/t8-,11+/m1/s1

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InChIKey

InChI 1.03XLGFWCHBZWEILL-SNTOBFBISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanylidene-cyclopentane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7lk0:
Ornithine Aminotransferase (OAT) cocrystallized with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148)

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