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- ChemComp-LGZ: CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- -

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Basic information

EntryDatabase: PDB chemical components / ID: LGZ
NameName: carbamic acid 1-{5-benzyl-5-[2-hydroxy-4-phenyl-3-(tetrahydro-furan-
Synonyms: LGZ479 INHIBITOR

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Chemical information

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

1npw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGZ / Model coordinates PDB-ID: 1NPW
History
Create componentJan 21, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4CC5OC(=O)N)Cc6ccccc6
CACTVS 3.341NC(=O)O[CH]1Cc2ccccc2[CH]1C3=CN[C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3c4ccccc4CC3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6

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SMILES CANONICAL

CACTVS 3.341NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C3=CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCOC5)(Cc6ccccc6)C3=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc4C[C@H]3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6

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InChI

InChI 1.03InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,29-32,38,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,29+,30+,31-,32-,36+/m1/s1

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InChIKey

InChI 1.03LIIUTXFOEDWJEK-HQJNJJHVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate
OpenEye OEToolkits 1.5.0oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(1R,2R)-2-aminocarbonyloxy-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1npw:
Crystal structure of HIV protease complexed with LGZ479

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