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

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Basic information

EntryDatabase: PDB chemical components / ID: RMT
NameName: (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C15H17N2O9P / Number of atoms: 44 / Formula weight: 400.277 / Formal charge: 0
Others

6b6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B6G
History
Create componentOct 2, 2017
Initial releaseFeb 14, 2018
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 12.01n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1

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InChIKey

InChI 1.03ZCYQKEUHCZMBPP-IDWSFWJTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
OpenEye OEToolkits 2.0.6(3~{R},4~{E})-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentene-1,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-6b6g:
Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction

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