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

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Basic information

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

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Chemical information

Composition
Formula: C38H39N3O3S / Number of atoms: 84 / Formula weight: 617.8 / Formal charge: 0
Others

6unm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UNM
History
Create componentOct 17, 2019
Initial releaseFeb 5, 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 12.01C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\N=C\Cc3cnccc3)Cc4cccc5c4cccc5
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)N=CCc5cccnc5

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5

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InChI

InChI 1.03InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1

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InChIKey

InChI 1.03WPQAJKXCNNRUNA-QBJSWQKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]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})-3-naphthalen-1-yl-1-oxidanylidene-1-[(~{E})-2-pyridin-3-ylethylideneamino]propan-2-yl]sulfanyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6unm:
CYP3A4 bound to an inhibitor

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