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

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Basic information

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

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Chemical information

Composition
Formula: C25H34N3O7P / Number of atoms: 70 / Formula weight: 519.527 / Formal charge: 0
Others

6yi6

Type: non-polymer / PDB classification: HETAIN / Three letter code: ORK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YI6
History
Create componentApr 1, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C)C(=O)O)NP(=O)(C(Cc1ccccc1)NC(=O)OCc2ccccc2)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22-/m0/s1

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InChIKey

InChI 1.03PREBTZMCCRSQJI-NYVOZVTQSA-N

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PDB entries

Showing all 1 items

PDB-6yi6:
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin

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