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- ChemComp-GGV: methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: GGV
NameName: methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2- ...Name: methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate

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Chemical information

Composition
Formula: C49H63N7O7 / Number of atoms: 126 / Formula weight: 862.067 / Formal charge: 0
Others

3ggv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GGV
History
Create componentMay 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(OC)NC(C(=O)NC(Cc2ccc(c1ncccc1)cc2)CC(O)C(NC(=O)C(N3C=CN(C3=O)Cc4nc(ccc4)C(O)(C)C)C(C)(C)C)Cc5ccccc5)C(C)(C)C
CACTVS 3.341COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](N2C=CN(Cc3cccc(n3)C(C)(C)O)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NC(Cc1ccc(cc1)c2ccccn2)CC(C(Cc3ccccc3)NC(=O)C(C(C)(C)C)N4C=CN(C4=O)Cc5cccc(n5)C(C)(C)O)O)NC(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(n3)C(C)(C)O)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[C@H](Cc1ccc(cc1)c2ccccn2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)C)N4C=CN(C4=O)Cc5cccc(n5)C(C)(C)O)O)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C49H63N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-27,36,38-39,41-42,57,62H,28-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1

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InChIKey

InChI 1.03DGOQHVJXKUNDDW-MTXKAQRHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
OpenEye OEToolkits 1.5.0methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]-2-oxo-imidazol-1-yl]-3,3-dimethyl-butanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

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PDB entries

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PDB-3ggv:
HIV Protease, pseudo-symmetric inhibitors

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