Chemical Components in the PDB

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AN6 : Summary

Code

AN6

One-letter code

L

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C16 H25 N7 O5

Formal charge

0

Molecular weight

395.414 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

GAMUFACDOHMHSZ-OPYVMVOTSA-N
AN6

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LEU

Defined at

2009-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned