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CXR : Summary

Code

CXR

One-letter code

X

Molecule name

CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE

Synonyms

CYCLIC ADP-RIBOSE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5R,8S,10R,13R,14S,15R,16R,24E)-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name)

Formula

C15 H21 N5 O13 P2

Formal charge

0

Molecular weight

541.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45
SMILES OpenEye OEToolkits 1.7.2 c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45
Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C/1\c2c3n(cn2)C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)O5)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

IUPAC InChI key

BQOHYSXSASDCEA-JDDYZZJWSA-N
CXR

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned