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- ChemComp-BHX: (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedi... -

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Basic information

EntryDatabase: PDB chemical components / ID: BHX
NameName: (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid

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Chemical information

Composition
Formula: C9H15O8P / Number of atoms: 33 / Formula weight: 282.184 / Formal charge: 0
Others

3bhx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BHX
History
Create componentNov 30, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 10.04O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(=O)O
CACTVS 3.341OC(=O)CC[CH](C[P](O)(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C(CP(=O)(CCC(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[C@H](C[P@](O)(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)[C@H](C[P@](=O)(CCC(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H15O8P/c10-7(11)2-1-6(9(14)15)5-18(16,17)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t6-/m1/s1

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InChIKey

InChI 1.03GZNKYXXCKRYSFH-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid
OpenEye OEToolkits 1.5.0(2S)-2-[(2-carboxyethyl-hydroxy-phosphoryl)methyl]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-3bhx:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of Asp-Glu

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