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- ChemComp-44K: N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44K
NameName: N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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: C21H31N9O4S2 / Number of atoms: 67 / Formula weight: 537.659 / Formal charge: 0
Others

4xtv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XTV
History
Create componentFeb 4, 2015
Initial releaseSep 2, 2015
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

ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CCC(n3c4ncnc(N)c4nc3)C5
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CC[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C3
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CCC(C3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](C3)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/C21H31N9O4S2/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32)/t12-,13+,14+,15+,17+/m1/s1

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InChIKey

InChI 1.03WZGWWAMUOOWNHU-MDLJMBGESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methylsulfamoyl]pentanamide

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PDB entries

Showing all 1 items

PDB-4xtv:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)

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