Chemical Components in the PDB

pdbe.org/chem
spacer

C8R : Summary

Code

C8R

One-letter code

X

Molecule name

8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-18-amino-3,4,8,10,14,15-hexahydroxy-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-trien-24-one 8,10-dioxide (non-preferred name)

Formula

C15 H21 N5 O14 P2

Formal charge

0

Molecular weight

557.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N3C=Nc1n(c(nc12)N)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
SMILES CACTVS 3.370 Nc1nc2C(=O)[N]3C=Nc2n1[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(C(O2)n3c4c(nc3N)C(=O)N(C=N4)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3N)C(=O)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H21N5O14P2/c16-15-18-6-11-17-3-19(12(6)25)13-9(23)7(21)4(32-13)1-30-35(26,27)34-36(28,29)31-2-5-8(22)10(24)14(33-5)20(11)15/h3-5,7-10,13-14,21-24H,1-2H2,(H2,16,18)(H,26,27)(H,28,29)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1

IUPAC InChI key

RNYBVHDVCKIICB-AIKIOGRUSA-N
C8R

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-12

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned