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- ChemComp-7O2: [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7O2
NameName: [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

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Chemical information

Composition
Formula: C35H40N3O4P / Number of atoms: 83 / Formula weight: 597.684 / Formal charge: 0
Others

5mj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7O2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MJ6
History
Create componentNov 30, 2016
Initial releaseApr 2, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1

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InChIKey

InChI 1.03FDAGDZVCWKCEEX-NGYIUDBNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-5mj6:
Ligand-induced conformational change of Insulin-regulated aminopeptidase: insights on catalytic mechanism and active site plasticity.

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