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- ChemComp-ARQ: BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FOR... -

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Basic information

EntryDatabase: PDB chemical components / ID: ARQ
NameName: benzoylamino-benzyl-methyl-[2-hydroxy-3-[1-methyl-ethyl-oxy-N-formamidyl]-4-phenyl-butyl]-ammonium

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Chemical information

Composition
Formula: C30H38N3O4 / Number of atoms: 75 / Formula weight: 504.64 / Formal charge: 1
Others

3aid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ARQ / Model coordinates PDB-ID: 3AID
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC(=O)c2ccccc2)(Cc3ccccc3)C
CACTVS 3.341CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3)O

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InChI

InChI 1.03InChI=1S/C30H37N3O4/c1-30(2,3)37-29(36)31-26(20-23-14-8-5-9-15-23)27(34)22-33(4,21-24-16-10-6-11-17-24)32-28(35)25-18-12-7-13-19-25/h5-19,26-27,34H,20-22H2,1-4H3,(H-,31,32,35,36)/p+1/t26-,27-,33+/m0/s1

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InChIKey

InChI 1.03KTCIZECZUWZDHY-ZTMGNVKNSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-1-benzyl-1-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-1-methyl-2-(phenylcarbonyl)diazanium
OpenEye OEToolkits 1.5.0(R)-benzamido-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]-methyl-(phenylmethyl)azanium

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PDB entries

Showing all 1 items

PDB-3aid:
A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE

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