Chemical Components in the PDB

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RPC : Summary

Code

RPC

One-letter code

C

Molecule name

cytidine 3',5'-bis(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 cytidine 3',5'-bis(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C9 H15 N3 O11 P2

Formal charge

0

Molecular weight

403.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2OP(=O)(O)O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(14)11-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H2,10,11,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

MVGIITUCOOTSAP-XVFCMESISA-N
RPC

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2012-12-11

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned