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- ChemComp-I1T: (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: I1T
NameName: (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C15H21N2O8P / Number of atoms: 47 / Formula weight: 388.31 / Formal charge: 0
Others

7ted

Type: non-polymer / PDB classification: HETAIN / Three letter code: I1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TED
History
Create componentJan 6, 2022
Initial releaseApr 6, 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 12.01O=P(O)(O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1C=O)C([O-])=O
CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][CH]2C[CH](C[CH]2C=O)C([O-])=O)c1[O-]
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+]C2CC(CC2C=O)C(=O)[O-])[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-])=O)c1[O-]
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C(=O)[O-])[O-]

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InChI

InChI 1.03InChI=1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1

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InChIKey

InChI 1.03QPJGRJWUQOEMOU-KWBADKCTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3R,4S)-3-formyl-4-[({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-1-ium-4-yl}methyl)azaniumyl]cyclopentane-1-carboxylate
OpenEye OEToolkits 2.0.7(1~{S},3~{R},4~{S})-3-methanoyl-4-[[2-methyl-3-oxidanidyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylazaniumyl]cyclopentane-1-carboxylate

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PDB entries

Showing all 2 items

PDB-7ted:
Human Ornithine Aminotransferase cocrystallized with its inhibitor, (S,E)-3-amino-4-(fluoromethylene)cyclopent-1-ene-1-carboxylate

PDB-7tev:
Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate

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