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- ChemComp-BH0: 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: BH0
NameName: 3-({5-benzyl-6-hydroxy-2,4-bis-(4-hydroxy-benzyl)-3-oxo-[1,2,4]-triazepane-1-sulfonyl)-benzonitrile

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Chemical information

Composition
Formula: C32H30N4O6S / Number of atoms: 73 / Formula weight: 598.669 / Formal charge: 0
Others

1t7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BH0 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1T7K
History
Create componentMay 11, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5
CACTVS 3.341O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O

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InChI

InChI 1.03InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

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InChIKey

InChI 1.03UYUWNNRWESUYOB-FIRIVFDPSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
OpenEye OEToolkits 1.5.03-[[(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-1t7k:
Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea

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