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- ChemComp-3DZ: (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3DZ
NameName: (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid

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Chemical information

Composition
Formula: C20H27N2O4P / Number of atoms: 54 / Formula weight: 390.413 / Formal charge: 0
Others

4quo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QUO
History
Create componentAug 1, 2014
Initial releaseSep 10, 2014
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 12.01O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2
CACTVS 3.385NCc1cccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(c2)CN)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C20H27N2O4P/c21-13-17-8-4-7-16(11-17)12-18(20(23)24)14-27(25,26)19(22)10-9-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1

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InChIKey

InChI 1.03OGZYJUYHRXGJNP-RTBURBONSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[3-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4quo:
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(3-CH2NH2)

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