Chemical Components in the PDB

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CDW : Summary

Code

CDW

One-letter code

C

Molecule name

(4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3-diazabicyclo[2.2.0]hex-5-en-2-one
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-3-hydroxy-5-[(4R)-6-oxo-1,5-diazabicyclo[2.2.0]hex-2-en-5-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 N2 O7 P

Formal charge

0

Molecular weight

292.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C=CC1N2C3OC(C(O)C3)COP(=O)(O)O
SMILES CACTVS 3.352 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C=CN3C2=O
SMILES OpenEye OEToolkits 1.6.1 C1C(C(OC1N2C3C=CN3C2=O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.352 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@@H]3C=CN3C2=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C1[C@@H]([C@H](O[C@H]1N2[C@@H]3C=CN3C2=O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H13N2O7P/c12-5-3-8(11-7-1-2-10(7)9(11)13)18-6(5)4-17-19(14,15)16/h1-2,5-8,12H,3-4H2,(H2,14,15,16)/t5-,6+,7+,8+/m0/s1

IUPAC InChI key

MFBBRWBWVQMJIV-LXGUWJNJSA-N
CDW

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2009-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned