Chemical Components in the PDB

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P3K : Summary

Code

P3K

One-letter code

X

Molecule name

2,3-bis(oxidanyl)benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,3-bis(oxidanyl)benzenecarbonitrile

Formula

C7 H5 N O2

Formal charge

0

Molecular weight

135.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cccc(C#N)c1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)O)O)C#N
Canonical SMILES CACTVS 3.385 Oc1cccc(C#N)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)O)O)C#N

IUPAC InChI

InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H

IUPAC InChI key

XHPDHXXZBWDFIB-UHFFFAOYSA-N
P3K

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-14

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned