Chemical Components in the PDB

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NIO : Summary

Code

NIO

One-letter code

X

Molecule name

NICOTINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 pyridine-3-carboxylic acid

Formula

C6 H5 N O2

Formal charge

0

Molecular weight

123.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cccnc1
SMILES CACTVS 3.341 OC(=O)c1cccnc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cnc1)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cccnc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cnc1)C(=O)O

IUPAC InChI

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

IUPAC InChI key

PVNIIMVLHYAWGP-UHFFFAOYSA-N
NIO

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned