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- ChemComp-GGW: methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: GGW
NameName: methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate

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Chemical information

Composition
Formula: C39H53N5O7 / Number of atoms: 104 / Formula weight: 703.867 / Formal charge: 0
Others

3gga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GGA
History
Create componentMay 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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)CC(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](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)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)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](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)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)NC(=O)OC)O)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-28(22-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-31(45)30(23-25-14-10-9-11-15-25)42-35(47)33(39(4,5)6)44-37(49)51-8/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t28-,30-,31-,32+,33+/m0/s1

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InChIKey

InChI 1.03GFEQPJLSPPMUEG-VYIXFUBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-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-3gga:
HIV Protease inhibitors with pseudo-symmetric cores

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