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- ChemComp-DR7: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: DR7
NameName: (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,
Synonyms: ATAZANAVIR; METHYL
Commentmedication, antiretroviral*YM

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Chemical information

Composition
Formula: C38H52N6O7 / Number of atoms: 103 / Formula weight: 704.855 / Formal charge: 0
Others

2aqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DR7 / Model coordinates PDB-ID: 2AQU
History
Create componentSep 26, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C
CACTVS 3.341COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(=O)OC)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1

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InChIKey

InChI 1.03AXRYRYVKAWYZBR-GASGPIRDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

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