Chemical Components in the PDB

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8V4 : Summary

Code

8V4

One-letter code

X

Molecule name

N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(1-ethylpyrazol-4-yl)furan-3-carboxamide

Formula

C10 H11 N3 O2

Formal charge

0

Molecular weight

205.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(CC)cc(cn1)NC(=O)c2ccoc2
SMILES CACTVS 3.385 CCn1cc(NC(=O)c2cocc2)cn1
SMILES OpenEye OEToolkits 2.0.6 CCn1cc(cn1)NC(=O)c2ccoc2
Canonical SMILES CACTVS 3.385 CCn1cc(NC(=O)c2cocc2)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1cc(cn1)NC(=O)c2ccoc2

IUPAC InChI

InChI=1S/C10H11N3O2/c1-2-13-6-9(5-11-13)12-10(14)8-3-4-15-7-8/h3-7H,2H2,1H3,(H,12,14)

IUPAC InChI key

ILHOJKHFOLVBOJ-UHFFFAOYSA-N
8V4

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

2017-03-06

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned