Chemical Components in the PDB

pdbe.org/chem
spacer

NCA : Summary

Code

NCA

One-letter code

X

Molecule name

NICOTINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 pyridine-3-carboxamide

Formula

C6 H6 N2 O

Formal charge

0

Molecular weight

122.125 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

IUPAC InChI key

DFPAKSUCGFBDDF-UHFFFAOYSA-N
NCA

wwPDB Information

Atom count

15 (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