Chemical Components in the PDB

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TLT : Summary

Code

TLT

One-letter code

X

Molecule name

Tolmetin

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid
OpenEye OEToolkits 1.7.2 2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoic acid

Formula

C15 H15 N O3

Formal charge

0

Molecular weight

257.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc2ccc(C(=O)c1ccc(cc1)C)n2C
SMILES CACTVS 3.370 Cn1c(CC(O)=O)ccc1C(=O)c2ccc(C)cc2
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O
Canonical SMILES CACTVS 3.370 Cn1c(CC(O)=O)ccc1C(=O)c2ccc(C)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O

IUPAC InChI

InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

IUPAC InChI key

UPSPUYADGBWSHF-UHFFFAOYSA-N
TLT

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-03

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned