Chemical Components in the PDB

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7MW : Summary

Code

7MW

One-letter code

X

Molecule name

methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate

Formula

C9 H11 N O3

Formal charge

0

Molecular weight

181.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)OC
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1cc([nH]c1)C(=O)OC
Canonical SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1cc([nH]c1)C(=O)OC

IUPAC InChI

InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3

IUPAC InChI key

GMDIDIYLWBUNEW-UHFFFAOYSA-N
7MW

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-21

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned