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- ChemComp-IF1: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: IF1
NameName: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C17H18F5N2O7P / Number of atoms: 50 / Formula weight: 488.3 / Formal charge: 0
Others

7jx9

Type: non-polymer / PDB classification: HETAIN / Three letter code: IF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JX9
History
Create componentAug 27, 2020
Initial releaseJan 6, 2021
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 12.01C(C2CC(N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(/C(F)(F)F)=C(/F)F)(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](C[CH]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2C(=C(F)F)C(F)(F)F)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](C[C@H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1

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InChIKey

InChI 1.03NXIZEOJYEPCEAL-UJKLFKHKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7jx9:
The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid.

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