Chemical Components in the PDB

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PA7 : Summary

Code

PA7

One-letter code

X

Molecule name

N-PROPYL CARBOXYAMIDO ADENOSINE

Systematic names

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

Formula

C13 H18 N6 O4

Formal charge

0

Molecular weight

322.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 CCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.341 CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1

IUPAC InChI key

UQGKLARJCHZHSS-QRIDJOKKSA-N
PA7

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned