Chemical Components in the PDB

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V9B : Summary

Code

V9B

One-letter code

X

Molecule name

N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide

Synonyms

N-methyl-4-propionyl-1H-pyrrole-2-carboxamide
1481809

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-methyl-4-propanoyl-1~{H}-pyrrole-2-carboxamide

Formula

C9 H12 N2 O2

Formal charge

0

Molecular weight

180.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)NC
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)c1cc([nH]c1)C(=O)NC
Canonical SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)NC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)c1cc([nH]c1)C(=O)NC

IUPAC InChI

InChI=1S/C9H12N2O2/c1-3-8(12)6-4-7(11-5-6)9(13)10-2/h4-5,11H,3H2,1-2H3,(H,10,13)

IUPAC InChI key

CWMKCPQGJKUMBN-UHFFFAOYSA-N
V9B

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-01

Last modified at

2021-07-23

Status

Released

Obsoleted

Not Assigned