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- ChemComp-56W: (2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 56W
NameName: (2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid

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Chemical information

Composition
Formula: C14H25N2O9P / Number of atoms: 51 / Formula weight: 396.33 / Formal charge: 0
Others

5d2r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 56W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D2R
History
Create componentAug 6, 2015
Initial releaseJan 20, 2016
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 12.01C(CCC(C(=O)O)CP(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N
CACTVS 3.385CC(=O)N[CH](CC[P](O)(=O)C[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC(CCP(=O)(CC(CCCC(C(=O)O)N)C(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H](CC[P](O)(=O)C[C@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@H](CCP(=O)(C[C@H](CCC[C@H](C(=O)O)N)C(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H25N2O9P/c1-8(17)16-11(14(22)23)5-6-26(24,25)7-9(12(18)19)3-2-4-10(15)13(20)21/h9-11H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9-,10+,11+/m0/s1

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InChIKey

InChI 1.03AWMPEAXWUINOES-HBNTYKKESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
OpenEye OEToolkits 1.9.2(2R,6R)-2-[[[(3R)-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]-6-azanyl-heptanedioic acid

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PDB entries

Showing all 1 items

PDB-5d2r:
Inhibitor Bound Cell Shape Determinant Protein Csd4 from Helicobacter pylori

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