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- ChemComp-OZH: (2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmetho... -

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Basic information

EntryDatabase: PDB chemical components / ID: OZH
NameName: (2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid

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Chemical information

Composition
Formula: C24H32N3O7P / Number of atoms: 67 / Formula weight: 505.501 / Formal charge: 0
Others

6yms

Type: non-polymer / PDB classification: HETAIN / Three letter code: OZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YMS
History
Create componentApr 9, 2020
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)C[CH](NC(=O)CN[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)CNP(=O)(C(Cc1ccccc1)NC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)CN[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)NC(=O)CNP(=O)([C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C24H32N3O7P/c1-17(2)13-20(23(29)30)26-21(28)15-25-35(32,33)22(14-18-9-5-3-6-10-18)27-24(31)34-16-19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H2,25,32,33)/t20-,22-/m0/s1

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InChIKey

InChI 1.03YJSHTZYDPJRJOL-UNMCSNQZSA-N

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PDB entries

Showing all 1 items

PDB-6yms:
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin

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