Chemical Components in the PDB

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WB1 : Summary

Code

WB1

One-letter code

X

Molecule name

6-methyl-1H-indole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-1H-indole-3-carboxylic acid
OpenEye OEToolkits 2.0.7 6-methyl-1~{H}-indole-3-carboxylic acid

Formula

C10 H9 N O2

Formal charge

0

Molecular weight

175.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C)ccc2c(C(O)=O)cnc12
SMILES CACTVS 3.385 Cc1ccc2c([nH]cc2C(O)=O)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]cc2C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2c([nH]cc2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]cc2C(=O)O

IUPAC InChI

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

IUPAC InChI key

PHHZCIOPSFQASN-UHFFFAOYSA-N
WB1

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

2020-10-05

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned