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- ChemComp-IM1: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AM... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IM1
NameName: (2R,4S,5S,1'S)-2-phenylmethyl-4-hydroxy-5-(tert-butoxycarbonyl)amino-6-phenyl hexanoyl-N-(1'-imidazo-2-yl)-2'-methylpropanamide

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Chemical information

Composition
Formula: C31H42N4O4 / Number of atoms: 81 / Formula weight: 534.69 / Formal charge: 0
Others

1tcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IM1 / Model coordinates PDB-ID: 1TCX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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(NC(c1nccn1)C(C)C)C(Cc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3
CACTVS 3.341CC(C)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3
OpenEye OEToolkits 1.5.0CC(C)C(c1[nH]ccn1)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3
OpenEye OEToolkits 1.5.0CC(C)[C@@H](c1[nH]ccn1)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C31H42N4O4/c1-21(2)27(28-32-16-17-33-28)35-29(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(38)39-31(3,4)5/h6-17,21,24-27,36H,18-20H2,1-5H3,(H,32,33)(H,34,38)(H,35,37)/t24-,25+,26+,27+/m1/s1

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InChIKey

InChI 1.03QAHXABIFJPGWDD-WKAQUBQDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-{[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]amino}-5-oxopentyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S)-1-(1H-imidazol-2-yl)-2-methyl-propyl]amino]-6-oxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate

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PDB entries

Showing all 6 items

PDB-1bdl:
HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386

PDB-1bdq:
HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386

PDB-1bdr:
HIV-1 (2: 31, 33-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386

PDB-1sbg:
AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS

PDB-1tcw:
SIV PROTEASE COMPLEXED WITH INHIBITOR SB203386

PDB-1tcx:
HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386

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