Chemical Components in the PDB

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NP3 : Summary

Code

NP3

One-letter code

N

Molecule name

1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(3-nitropyrrol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 N2 O8 P

Formal charge

0

Molecular weight

308.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccn(c1)C2OC(C(O)C2)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cn(cc1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cn(cc1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H13N2O8P/c12-7-3-9(10-2-1-6(4-10)11(13)14)19-8(7)5-18-20(15,16)17/h1-2,4,7-9,12H,3,5H2,(H2,15,16,17)/t7-,8+,9+/m0/s1

IUPAC InChI key

RZUPPTSNKSBSQO-DJLDLDEBSA-N
NP3

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

1999-12-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned