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- ChemComp-DEV: tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: DEV
NameName: tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

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Chemical information

Composition
Formula: C29H36N4O3S / Number of atoms: 73 / Formula weight: 520.686 / Formal charge: 0
Others

6bdh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BDH
History
Create componentOct 25, 2017
Initial releaseDec 13, 2017
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 12.01c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3ccccc3)NC(OC(C)(C)C)=O
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3

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InChI

InChI 1.03InChI=1S/C29H36N4O3S/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)20-37-21-26(32-24-14-8-5-9-15-24)27(34)31-19-23-13-10-16-30-18-23/h4-16,18,25-26,32H,17,19-21H2,1-3H3,(H,31,34)(H,33,35)/t25-,26+/m0/s1

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InChIKey

InChI 1.03CVZKJZYGCLDJTJ-IZZNHLLZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate

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PDB entries

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PDB-6bdh:
Crystal structure of human CYP3A4 bound to an inhibitor

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