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- ChemComp-AKC: 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TET... -

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Basic information

EntryDatabase: PDB chemical components / ID: AKC
NameName: 2-ethoxyethyl (1S,2S)-3-{(2S)-4-[(3as,8S,8ar)-2-oxo-3,3A,8,8A-tetrahydro-2H-indeno[1,2-D][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropylcarbamate
Synonyms: 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

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Chemical information

Composition
Formula: C36H39N3O7 / Number of atoms: 85 / Formula weight: 625.711 / Formal charge: 0
Others

2bb9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AKC / Model coordinates PDB-ID: 2BB9
History
Create componentOct 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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(OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6
CACTVS 3.341CCOCCOC(=O)N[CH](Cc1ccccc1)[CH](O)C[C]2(Cc3ccccc3)NC=C([CH]4[CH]5OC(=O)N[CH]5c6ccccc46)C2=O
OpenEye OEToolkits 1.5.0CCOCCOC(=O)NC(Cc1ccccc1)C(CC2(C(=O)C(=CN2)C3c4ccccc4C5C3OC(=O)N5)Cc6ccccc6)O

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SMILES CANONICAL

CACTVS 3.341CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5c6ccccc46)C2=O
OpenEye OEToolkits 1.5.0CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc4[C@@H]5[C@H]3OC(=O)N5)Cc6ccccc6)O

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InChI

InChI 1.03InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1

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InChIKey

InChI 1.03CGBRFCVAMLJVEA-ZGURCIGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-ethoxyethyl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(3aR,8R,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate
OpenEye OEToolkits 1.5.02-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aS,4R,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[3,2-d][1,3]oxazol-4-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

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PDB entries

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PDB-2bb9:
Structure of HIV1 protease and AKC4p_133a complex.

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