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- ChemComp-70J: 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: 70J
NameName: 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione

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Chemical information

Composition
Formula: C20H23N3O4S / Number of atoms: 51 / Formula weight: 401.479 / Formal charge: 0
Others

5lno
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LNO
History
Create componentAug 5, 2016
Initial releaseNov 14, 2018
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 3.385CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
OpenEye OEToolkits 2.0.5CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
OpenEye OEToolkits 2.0.5CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O

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InChI

InChI 1.03InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3

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InChIKey

InChI 1.03WQSNZLBPHUSAAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.53-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-6hmn:
POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909

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