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- ChemComp-UX9: methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: UX9
NameName: methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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Chemical information

Composition
Formula: C42H49N5O6 / Number of atoms: 102 / Formula weight: 719.868 / Formal charge: 0
Others

4a4q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A4Q
History
Create componentOct 20, 2011
Initial releaseNov 2, 2012
Other modificationMay 30, 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 12.01O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
CACTVS 3.370COC(=O)N[CH](C(=O)NN(CC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)NN(CCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)NN(CC[C@@]1([C@@H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1

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InChIKey

InChI 1.03UUCOHTKAVQHJKS-IQEGRXIQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(1S)-1-{[2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-(4-pyridin-4-ylbenzyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)
OpenEye OEToolkits 1.7.2methyl N-[(2S)-3,3-dimethyl-1-oxidanylidene-1-[2-[2-[(3R,4S)-4-oxidanyl-1-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-2-oxidanylidene-3-(phenylmethyl)pyrrolidin-3-yl]ethyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4a4q:
Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors

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