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- ChemComp-7JC: 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JC
NameName: 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

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Chemical information

Composition
Formula: C18H20N4O4S2 / Number of atoms: 48 / Formula weight: 420.506 / Formal charge: 0
Others

5m9l
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M9L
History
Create componentNov 2, 2016
Initial releaseNov 14, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)C)S(=O)(=O)NC4(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)C)S(=O)(=O)NC4(CC4)C

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InChI

InChI 1.03InChI=1S/C18H20N4O4S2/c1-11-19-9-12(27-11)10-22-16(23)14-8-13(4-5-15(14)21(3)17(22)24)28(25,26)20-18(2)6-7-18/h4-5,8-9,20H,6-7,10H2,1-3H3

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InChIKey

InChI 1.03CZHJSHVWPOJSIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-6hmk:
POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690

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