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- ChemComp-44R: N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44R
NameName: N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

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Chemical information

Composition
Formula: C18H27N9O5S2 / Number of atoms: 61 / Formula weight: 513.594 / Formal charge: 0
Others

4xu3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XU3
History
Create componentFeb 4, 2015
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3
CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N

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InChI

InChI 1.03InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11-,12-,14-/m0/s1

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InChIKey

InChI 1.03HEOBKFIXAMLSMW-OBJOEFQTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
OpenEye OEToolkits 1.9.25-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]pentanamide

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PDB entries

Showing all 1 items

PDB-4xu3:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose

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