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- ChemComp-73L: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73L
NameName: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

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Chemical information

Composition
Formula: C23H28N6O4S2 / Number of atoms: 63 / Formula weight: 516.636 / Formal charge: 0
Others

5lr9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 73L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LR9
History
Create componentAug 19, 2016
Initial releaseNov 14, 2018
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

CACTVS 3.385Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O

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SMILES CANONICAL

CACTVS 3.385Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O

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InChI

InChI 1.03InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3

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InChIKey

InChI 1.03IXVFSHGQJPQPKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-6hml:
POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299

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