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024 : Summary

Code

024

One-letter code

X

Molecule name

4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

Formula

C19 H20 Br N O5 S

Formal charge

0

Molecular weight

454.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O
SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
Canonical SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br

IUPAC InChI

InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)

IUPAC InChI key

RXDVFLTWXCTCEX-UHFFFAOYSA-N
024

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned