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- ChemComp-3EF: N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EF
NameName: N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine

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Chemical information

Composition
Formula: C38H38N3O9P / Number of atoms: 89 / Formula weight: 711.697 / Formal charge: 0
Others

4ca5

PHQ

PPH

1JK

TYR

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CA5 / Subcomponent: PHQ, PPH, 1JK, TYR
History
Create componentOct 8, 2013
Initial releaseDec 11, 2013
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(NC(=O)C(CP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc4onc(c3ccccc3)c4)Cc5ccc(O)cc5
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(CC(Cc3cc(no3)c4ccccc4)C(=O)NC(Cc5ccc(cc5)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](NC(=O)OCc2ccccc2)P(=O)(C[C@@H](Cc3cc(no3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(cc5)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34+,35-/m1/s1

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InChIKey

InChI 1.03ZPFSKFCSVXPMBD-JHOVWCEZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine
OpenEye OEToolkits 1.7.6(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[oxidanyl-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]propanoic acid

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PDB entries

Showing all 3 items

PDB-4ca5:
Human Angiotensin converting enzyme in complex with a phosphinic tripeptide FI

PDB-4ca6:
Human Angiotensin converting enzyme N-domain in complex with a phosphinic tripeptide FI

PDB-4ca7:
Drosophila Angiotensin converting enzyme (AnCE) in complex with a phosphinic tripeptide FI

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