Chemical Components in the PDB

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APN : Summary

Code

APN

One-letter code

X

Molecule name

2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(6-amino-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium
OpenEye OEToolkits 1.7.0 2-[2-(6-aminopurin-9-yl)ethanoyl-(carboxymethyl)amino]ethylazanium

Formula

C11 H16 N7 O3

Formal charge

1

Molecular weight

294.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3+]
SMILES CACTVS 3.370 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])CC(=O)O)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])CC(=O)O)N

IUPAC InChI

InChI=1S/C11H15N7O3/c12-1-2-17(4-8(20)21)7(19)3-18-6-16-9-10(13)14-5-15-11(9)18/h5-6H,1-4,12H2,(H,20,21)(H2,13,14,15)/p+1

IUPAC InChI key

DUMWERDMQQCWPO-UHFFFAOYSA-O
APN

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned