Chemical Components in the PDB

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JLM : Summary

Code

JLM

One-letter code

X

Molecule name

3-methyl-1-benzofuran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-1-benzofuran-2-carboxylic acid
OpenEye OEToolkits 2.0.6 3-methyl-1-benzofuran-2-carboxylic acid

Formula

C10 H8 O3

Formal charge

0

Molecular weight

176.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(C)c(C(O)=O)oc1cccc2
SMILES CACTVS 3.385 Cc1c(oc2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c2ccccc2oc1C(=O)O
Canonical SMILES CACTVS 3.385 Cc1c(oc2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2ccccc2oc1C(=O)O

IUPAC InChI

InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)

IUPAC InChI key

YMZTUCZCQMQFMK-UHFFFAOYSA-N
JLM

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned