Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

NWV : Summary

Code

NWV

One-letter code

X

Molecule name

N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide

Formula

C10 H11 N3 O2

Formal charge

0

Molecular weight

205.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1cn(C)nc1)C(=O)c2ccco2
SMILES CACTVS 3.385 Cn1cc(CNC(=O)c2occc2)cn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)CNC(=O)c2ccco2
Canonical SMILES CACTVS 3.385 Cn1cc(CNC(=O)c2occc2)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)CNC(=O)c2ccco2

IUPAC InChI

InChI=1S/C10H11N3O2/c1-13-7-8(6-12-13)5-11-10(14)9-3-2-4-15-9/h2-4,6-7H,5H2,1H3,(H,11,14)

IUPAC InChI key

ZPCCCCZFCHPBOS-UHFFFAOYSA-N
NWV

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-29

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned