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- ChemComp-EJG: tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJG
NameName: tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
Synonyms: (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid

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Chemical information

Composition
Formula: C24H26N2O3S / Number of atoms: 56 / Formula weight: 422.54 / Formal charge: 0
Others

7zp2

Type: non-polymer / PDB classification: HETAIN / Three letter code: EJG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZP2
History
Create componentJan 10, 2022
Modify subcomponent listJan 13, 2022
Other modificationMay 10, 2022
Modify aromatic flagJun 1, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 24, 2022
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

CACTVS 3.385CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3

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InChI

InChI 1.06InChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)

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InChIKey

InChI 1.06RNVBPELOZDZKOV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zp2:
Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum in complex with BDA-04

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