Chemical Components in the PDB

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4BL : Summary

Code

4BL

One-letter code

X

Molecule name

6-methyl-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 6-methyl-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.6.1 6-methyl-1H-indole-2-carboxylic acid

Formula

C10 H9 N O2

Formal charge

0

Molecular weight

175.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)c2cc1ccc(cc1n2)C
SMILES CACTVS 3.352 Cc1ccc2cc([nH]c2c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc2cc([nH]c2c1)C(=O)O
Canonical SMILES CACTVS 3.352 Cc1ccc2cc([nH]c2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc2cc([nH]c2c1)C(=O)O

IUPAC InChI

InChI=1S/C10H9NO2/c1-6-2-3-7-5-9(10(12)13)11-8(7)4-6/h2-5,11H,1H3,(H,12,13)

IUPAC InChI key

ZKGSVVHFMZASJS-UHFFFAOYSA-N
4BL

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned