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- ChemComp-X7D: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7D
NameName: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

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Chemical information

Composition
Formula: C35H41N3O3S / Number of atoms: 83 / Formula weight: 583.783 / Formal charge: 0
Others

7kvq

Type: non-polymer / PDB classification: HETAIN / Three letter code: X7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KVQ
History
Create componentDec 1, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / 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 12.01CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC(C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCCc4cccnc4

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InChI

InChI 1.03InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m0/s1

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InChIKey

InChI 1.03XDOKSTKEPWQDPB-CDZUIXILSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-7kvq:
Human CYP3A4 bound to an inhibitor

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