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- ChemComp-PHY: 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PHY
NameName: 1(S)-aminoethyl-(2-carboxypropyl)phosphoryl-phosphinic acid

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Chemical information

Composition
Formula: C6H15NO7P2 / Number of atoms: 31 / Formula weight: 275.133 / Formal charge: 0
Others

1iow

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PHY / Model coordinates PDB-ID: 1IOW
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=P(OP(=O)(O)O)(C(N)C)CC(C(=O)O)C
CACTVS 3.341C[CH](N)[P](=O)(C[CH](C)C(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(CP(=O)(C(C)N)OP(=O)(O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](N)[P@@](=O)(C[C@H](C)C(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C[P@](=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15+/m0/s1

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InChIKey

InChI 1.03BAIYWTZQRMCJBV-DKDXWZAISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-[(R)-[(1S)-1-aminoethyl](phosphonooxy)phosphoryl]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0(2R)-3-[[(1S)-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid

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PDB entries

Showing all 4 items

PDB-1e4e:
D-alanyl-D-lacate ligase

PDB-1ehi:
D-ALANINE:D-LACTATE LIGASE (LMDDL2) OF VANCOMYCIN-RESISTANT LEUCONOSTOC MESENTEROIDES

PDB-1iow:
COMPLEX OF Y216F D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHINATE

PDB-2dln:
VANCOMYCIN RESISTANCE: STRUCTURE OF D-ALANINE:D-ALANINE LIGASE AT 2.3 ANGSTROMS RESOLUTION

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