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- ChemComp-X7P: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7P
NameName: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

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Chemical information

Composition
Formula: C31H39N3O3S / Number of atoms: 77 / Formula weight: 533.725 / Formal charge: 0
Others

7kvi

Type: non-polymer / PDB classification: HETAIN / Three letter code: X7P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KVI
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 12.01C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3cccnc3

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InChI

InChI 1.03InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1

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InChIKey

InChI 1.03BOLACONGUVQQHM-IZLXSDGUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7kvi:
Human CYP3A4 bound to an inhibitor

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