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- ChemComp-3ES: [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S)-2-({3-[H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ES
NameName: [(2S)-2-({3-[hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)[(2S)-2-({3-[hydroxyl(2-phenyl-(1R)-1-carbonyl]-amino}ethyl)phosphinyl]-2-[(3-phenylisoxazol-5-yl)methyl]-1-oxo-propyl}amino)-3-(4-hydroxy-phenyl)

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Chemical information

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

2xyd

PHQ

PPH

1JQ

TYR

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3ES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XYD / Subcomponent: PHQ, PPH, 1JQ, TYR
History
Create componentNov 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listApr 2, 2012
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

CACTVS 3.352OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.6.1c1ccc(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 3.352OC(=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 1.6.1c1ccc(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+/m0/s1

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InChIKey

InChI 1.03ZPFSKFCSVXPMBD-PFESQZPFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[hydroxy-[(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-2xy9:
Human Angiotensin converting enzyme in complex with phosphinic tripeptide

PDB-2xyd:
human Angiotenisn converting enzyme N-domain in complex with Phosphinic tripeptide

PDB-4ca8:
Drosophila Angiotensin converting enzyme (AnCE) in complex with a phosphinic tripeptide FII

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