Chemical Components in the PDB

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CA0 : Summary

Code

CA0

One-letter code

X

Molecule name

5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.7.2 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] carbamate

Formula

C11 H15 N6 O8 P

Formal charge

0

Molecular weight

390.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OC(=O)N)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.2 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)N)O)O)N
Canonical SMILES CACTVS 3.370 NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O)N

IUPAC InChI

InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

CHSNPOFVFYPELH-KQYNXXCUSA-N
CA0

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-20

Last modified at

2011-12-23

Status

Released

Obsoleted

Not Assigned