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- ChemComp-846: [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 846
NameName: [4R--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin]
Synonyms: INHIBITOR Q8467 OF DUPONT MERCK

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Chemical information

Composition
Formula: C34H36N4O4S / Number of atoms: 79 / Formula weight: 596.739 / Formal charge: 0
Others

1qbu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 846 / Model coordinates PDB-ID: 1QBU
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / 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=C(c1cccc(c1)CN4C(=O)N(CC2CC2)C(Cc3ccccc3)C(O)C(O)C4Cc5ccccc5)Nc6nccs6
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[CH]1Cc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6)O)O

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InChI

InChI 1.03InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

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InChIKey

InChI 1.03HFLCERPZYCWLSZ-VKONIRKNSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide
OpenEye OEToolkits 1.5.03-[[(4R,5S,6S,7R)-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-1qbu:
HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY

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