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- ChemComp-37H: (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37H
NameName: (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine

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Chemical information

Composition
Formula: C17H27N9O5 / Number of atoms: 58 / Formula weight: 437.454 / Formal charge: 0
Others

4qqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QQK
History
Create componentJun 30, 2014
Initial releaseJul 16, 2014
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=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.385N[CH](CC[CH](CNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CNC(=N)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NC[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1

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InChIKey

InChI 1.03PRQKNHVENSAKGM-TVDBPQCTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
OpenEye OEToolkits 1.7.6(2S,5S)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-6-carbamimidamido-hexanoic acid

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PDB entries

Showing all 1 items

PDB-4qqk:
Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) with GMS

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