ChemComp-GJV: 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-hept...

Basic information

• Entry: Database: PDB chemical components / ID: GJV
• Name: Name: 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine

Chemical information

Composition

Formula: C₁₃H₂₁N₈O₃ / Number of atoms: 45 / Formula weight: 337.358 / Formal charge: 1

• Others: Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GJV / Ideal coordinates details: Corina

History

Create component	Feb 17, 2016
Initial release	Mar 1, 2017

• External links: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: n1c(c2c(nc1)n(cn2)C3C(C(O)C(O3)CCCNC(\N)=[NH2+])O)N
• CACTVS 3.385: NC(=[NH2+])NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=[NH2+])N)O)O)N

SMILES CANONICAL

• CACTVS 3.385: NC(=[NH2+])NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCCNC(=[NH2+])N)O)O)N

InChI

• InChI 1.03: InChI=1S/C13H20N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h4-6,8-9,12,22-23H,1-3H2,(H2,14,18,19)(H4,15,16,17)/p+1/t6-,8-,9-,12-/m1/s1

InChIKey

• InChI 1.03: NGQAXJZDWQDSQY-WOUKDFQISA-O

SYSTEMATIC NAME

• ACDLabs 12.01: 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine
• OpenEye OEToolkits 1.7.6: [[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-azanyl-methylidene]azanium

PDB entries

Showing all 3 items

PDB-5fwd:
Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with CP2

PDB-5k8w:
Crystal structure of mouse CARM1 in complex with inhibitor U2

PDB-6sq4:
Crystal structure of mouse PRMT6 in complex with inhibitor U2