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- ChemComp-594: 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thien... -

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Basic information

EntryDatabase: PDB chemical components / ID: 594
NameName: 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine

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Chemical information

Composition
Formula: C20H27FN8O7S2 / Number of atoms: 65 / Formula weight: 574.606 / Formal charge: 0
Others

4xtz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 594 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XTZ
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)OCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3F
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)F)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3F
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)F)N

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InChI

InChI 1.03InChI=1S/C20H27FN8O7S2/c21-13-16(31)10(36-19(13)29-8-25-15-17(22)23-7-24-18(15)29)5-35-38(33,34)28-12(30)4-2-1-3-11-14-9(6-37-11)26-20(32)27-14/h7-11,13-14,16,19,31H,1-6H2,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t9-,10+,11-,13-,14-,16+,19+/m0/s1

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InChIKey

InChI 1.03XTTQQKAKULCXCM-ROPJLRCXSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
OpenEye OEToolkits 1.9.2[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate

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PDB entries

Showing all 1 items

PDB-4xtz:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 69 that has a fluorine in place of the ribose 2'OH

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