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- ChemComp-BQX: 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQX
NameName: 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea

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Chemical information

Composition
Formula: C19H30N10O4S2 / Number of atoms: 65 / Formula weight: 526.636 / Formal charge: 0
Others

6ndl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NDL
History
Create componentDec 17, 2018
Modify formulaApr 19, 2019
Initial releaseDec 18, 2019
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 3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCCC3C4C(CS3)NC(=O)N4)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCC[C@H]3C4C(CS3)NC(=O)N4)N

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InChI

InChI 1.03InChI=1S/C19H30N10O4S2/c20-16-15-17(23-10-22-16)29(11-24-15)8-4-3-7-25-35(32,33)28-18(30)21-6-2-1-5-13-14-12(9-34-13)26-19(31)27-14/h10-14,25H,1-9H2,(H2,20,22,23)(H2,21,28,30)(H2,26,27,31)/t12-,13-,14-/m0/s1

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InChIKey

InChI 1.03NMZPYNDZFONMFP-IHRRRGAJSA-N

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PDB entries

Showing all 1 items

PDB-6ndl:
Crystal structure of Staphylococcus aureus biotin protein ligase in complex with a sulfonamide inhibitor

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