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- ChemComp-RW2: (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: RW2
NameName: (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C15H19N2O9P / Number of atoms: 46 / Formula weight: 402.293 / Formal charge: 0
Others

4y0d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y0D
History
Create componentFeb 10, 2015
Initial releaseFeb 25, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C(O)C2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)O)C2
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[CH](C2)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(C2)C(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[C@@H](C2)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(C[C@@H](C2)C(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H19N2O9P/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/h4,8,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8-/m0/s1

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InChIKey

InChI 1.03VNQKGJPXVHNUEY-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
OpenEye OEToolkits 1.9.2(1S)-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-3-ene-1,3-dicarboxylic acid

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PDB entries

Showing all 3 items

PDB-4y0d:
Gamma-aminobutyric acid aminotransferase inactivated by (1S,3S)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid (CPP-115)

PDB-4zsw:
Pig Brain GABA-AT inactivated by (E)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic acid

PDB-4zsy:
Pig Brain GABA-AT inactivated by (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic acid.

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