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- ChemComp-8AW: 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8AW
NameName: 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate

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Chemical information

Composition
Formula: C28H35N3O3S / Number of atoms: 70 / Formula weight: 493.661 / Formal charge: 0
Others

4k9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8AW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K9X
History
Create componentMay 6, 2013
Initial releaseJun 19, 2013
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3
CACTVS 3.370CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
OpenEye OEToolkits 1.7.6CCC(C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
OpenEye OEToolkits 1.7.6CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1

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InChIKey

InChI 1.03BKYKAZAUMANNMI-FTBPSBKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
OpenEye OEToolkits 1.7.61,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4k9x:
Complex of human CYP3A4 with a desoxyritonavir analog

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