Chemical Components in the PDB

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829 : Summary

Code

829

One-letter code

X

Molecule name

5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine

Systematic names

ProgramVersionName
ACDLabs 11.02 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
OpenEye OEToolkits 1.6.1 N-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]pyridine-4-carboxamide

Formula

C15 H17 N5 O5

Formal charge

0

Molecular weight

347.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3
SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3ccncc3)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.0 c1cnccc1C(=O)NCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O
Canonical SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cnccc1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O

IUPAC InChI

InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1

IUPAC InChI key

XQXWUTWGJVGDNS-XIDUGBJDSA-N
829

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned