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- ChemComp-44J: N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclope... -

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Basic information

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

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Chemical information

Composition
Formula: C21H31N9O6S2 / Number of atoms: 69 / Formula weight: 569.658 / Formal charge: 0
Others

4xtu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XTU
History
Create componentFeb 4, 2015
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / 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)NCC5CC(n3c4ncnc(N)c4nc3)C(O)C5O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H31N9O6S2/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34)/t10-,11+,12-,13+,15+,17+,18-/m1/s1

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InChIKey

InChI 1.03HTTJGHVBXHXTNE-INFCYNJXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}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-[[(1R,2S,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(oxidanyl)cyclopentyl]methylsulfamoyl]pentanamide

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PDB entries

Showing all 1 items

PDB-4xtu:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)

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