Chemical Components in the PDB

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SNO : Summary

Code

SNO

One-letter code

X

Molecule name

(S)-PARA-NITROSTYRENE OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(4-nitrophenyl)oxirane
OpenEye OEToolkits 1.5.0 (2S)-2-(4-nitrophenyl)oxirane

Formula

C8 H7 N O3

Formal charge

0

Molecular weight

165.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(cc1)C2OC2
SMILES CACTVS 3.341 [O-][N+](=O)c1ccc(cc1)[CH]2CO2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2CO2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1ccc(cc1)[C@H]2CO2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

IUPAC InChI key

YKIUTLHCSNCTDZ-MRVPVSSYSA-N
SNO

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned