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- ChemComp-J7C: 9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-pu... -

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Basic information

EntryDatabase: PDB chemical components / ID: J7C
NameName: 9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine

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Chemical information

Composition
Formula: C12H18N8O3 / Number of atoms: 41 / Formula weight: 322.323 / Formal charge: 0
Others

5fwa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5fwa
History
Create componentMar 3, 2016
Initial releaseNov 9, 2016
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 12.01n1c(c2c(nc1)n(cn2)C3C(C(O)C(CCN/C(N)=N)O3)O)N
CACTVS 3.385NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=N)N)O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03OIGRVZYOOMUALG-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.7.61-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]guanidine

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PDB entries

Showing all 1 items

PDB-5fwa:
Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with CP1

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