ChemComp-AN6: 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine

Basic information

• Entry: Database: PDB chemical components / ID: AN6
• Name: Name: 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine

Chemical information

Composition

Formula: C₁₆H₂₅N₇O₅ / Number of atoms: 53 / Formula weight: 395.414 / Formal charge: 0

Others

3if3
PDB Unreleased entry

LEU

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: AN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IF3 / Parent comp.: LEU

History

Create component	Jul 28, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 11.02: O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• CACTVS 3.352: CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.7.0: CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

SMILES CANONICAL

• CACTVS 3.352: CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.7.0: CC[N@@](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

InChI

• InChI 1.03: InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1

InChIKey

• InChI 1.03: GAMUFACDOHMHSZ-OPYVMVOTSA-N

SYSTEMATIC NAME

• ACDLabs 11.02: 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
• OpenEye OEToolkits 1.6.1: (2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-ethyl-amino]-2-azanyl-butanoic acid

PDB entries

Showing all 4 items

PDB-3p71:
Crystal structure of the complex of LCMT-1 and PP2A

PDB-6wj7:
The structure of NTMT1 in complex with compound C2A

PDB-9jsr:
50S precursor - Erm complex (C-I)

PDB-9pzg:
Bacterial ribosomal 2'-O-methyltransferase RsmI in complex with the small ribosomal subunit