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- ChemComp-HBH: 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBH
NameName: 2-[(8S,11S)-11-{(1R)-1-hydroxy-2-[isopentyl(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
Synonyms: 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE; INHIBITOR 2

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Chemical information

Composition
Formula: C29H40N4O7S / Number of atoms: 81 / Formula weight: 588.715 / Formal charge: 0
Others

1z1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBH / Model coordinates PDB-ID: 1Z1R
History
Create componentMar 8, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / 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=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N
CACTVS 3.341CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CCN(CC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)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](CC(N)=O)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)CC(=O)N)O)S(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1

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InChIKey

InChI 1.03HOUHLOFMBSYNBO-KKUQBAQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(8S,11S)-11-{(1R)-1-hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
OpenEye OEToolkits 1.5.02-[(3S,6S)-3-[(1R)-1-hydroxy-2-(3-methylbutyl-(phenylsulfonyl)amino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1z1r:
HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2

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