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- ChemComp-JE5: 8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: JE5
NameName: 8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide

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Chemical information

Composition
Formula: C32H40FN6O9S / Number of atoms: 89 / Formula weight: 703.758 / Formal charge: 1
Others

7zog

Type: non-polymer / PDB classification: HETAIN / Three letter code: JE5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZOG
History
Create componentApr 26, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 7, 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 3.385Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F

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InChI

InChI 1.06InChI=1S/C32H39FN6O9S/c33-24-18-26-28(40)20-29(32(42)36-21-22-4-2-1-3-5-22)48-30(26)27(19-24)38-49(43,44)25-8-6-23(7-9-25)31(41)35-10-12-45-14-16-47-17-15-46-13-11-37-39-34/h6-9,18-20,22,34,38H,1-5,10-17,21H2,(H-,35,36,41,42)/p+1

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InChIKey

InChI 1.06ZRZFXVZOMQBHDA-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7zog:
Crystal structure of Cryptosporidium parvum -Plasmodium falciparum mutant lysyl tRNA synthetase in complex with inhibitor

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