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- ChemComp-HBB: N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DI... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBB
NameName: N-{(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-N-isopentylbenzenesulfonamide
Synonyms: N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE; INHIBITOR 3

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Chemical information

Composition
Formula: C30H43N3O6S / Number of atoms: 83 / Formula weight: 573.744 / Formal charge: 0
Others

1z1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBB / Model coordinates PDB-ID: 1Z1H
History
Create componentMar 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / 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=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)C(C)C
CACTVS 3.341CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CCN(CC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1

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InChIKey

InChI 1.03WRUVOSYKHXGAQN-GKRYNVPLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(2R)-2-hydroxy-2-[(8S,11S)-8-(1-methylethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide
OpenEye OEToolkits 1.5.0N-[(2R)-2-[(3S,6S)-5,8-dioxo-6-propan-2-yl-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-N-(3-methylbutyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1z1h:
HIV-1 protease complexed with macrocyclic peptidomimetic inhibitor 3

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