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- ChemComp-G0Y: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G0Y
NameName: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

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Chemical information

Composition
Formula: C30H37N3O3S / Number of atoms: 74 / Formula weight: 519.698 / Formal charge: 0
Others

6dag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DAG
History
Create componentMay 2, 2018
Initial releaseApr 3, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(=O)NCCc2cccnc2)Cc3ccccc3
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3

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InChI

InChI 1.03InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m1/s1

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InChIKey

InChI 1.03WMAJRQYZQMKYGY-SXOMAYOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6dag:
Human CYP3A4 bound to an inhibitor

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