Chemical Components in the PDB

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NEI : Summary

Code

NEI

One-letter code

X

Molecule name

(2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S,3S,4R,5R)-5-(6-amino-2-iodo-purin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide

Formula

C12 H15 I N6 O4

Formal charge

0

Molecular weight

434.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N
SMILES CACTVS 3.341 CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23
SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O
Canonical SMILES CACTVS 3.341 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O

IUPAC InChI

InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1

IUPAC InChI key

YEBHQRSEUJCFMN-QMWPFBOUSA-N
NEI

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned