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- ChemComp-U02: [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOP... -

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Basic information

EntryDatabase: PDB chemical components / ID: U02
NameName: [2-(3-{[6-(1-benzyl-propyl)-4-hydroxy-2-oxo-2H-pyran-3-yl]-cyclopropyl-methyl}-phenylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester

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Chemical information

Composition
Formula: C33H38N2O6 / Number of atoms: 79 / Formula weight: 558.665 / Formal charge: 0
Others

2upj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U02 / Model coordinates PDB-ID: 2UPJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / 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=C1OC(=CC(O)=C1C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C3C=C3)C(Cc4ccccc4)CC
CACTVS 3.341CC[CH](Cc1ccccc1)C2=CC(=C([CH](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O
OpenEye OEToolkits 1.5.0CCC(Cc1ccccc1)C2=CC(=C(C(=O)O2)C(c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](Cc1ccccc1)C2=CC(=C([C@@H](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O
OpenEye OEToolkits 1.5.0CC[C@H](Cc1ccccc1)C2=CC(=C(C(=O)O2)[C@H](c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O

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InChI

InChI 1.03InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1

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InChIKey

InChI 1.03OORLDLMDGJZAFM-MNNSJKJDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[3-[[3-[(S)-1-cycloprop-2-enyl-[4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]pyran-3-yl]methyl]phenyl]amino]-3-oxo-propyl]carbamate

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PDB entries

Showing all 1 items

PDB-2upj:
HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER)

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