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- ChemComp-S8M: (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-aza... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8M
NameName: (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol

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Chemical information

Composition
Formula: C14H20N10O3S / Number of atoms: 48 / Formula weight: 408.439 / Formal charge: 0
Others

5eeg

Type: RNA linking / PDB classification: ATOMN / Three letter code: S8M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EEG
History
Create componentOct 23, 2015
Initial releaseDec 23, 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

CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(c4[nH]nnn4)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](c4[nH]nnn4)N)O)O)N

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InChI

InChI 1.03InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1

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InChIKey

InChI 1.03PRVMDGXUVZTDPT-XLZJSAHRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-5eeg:
Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with tetrazole-SAH

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