Chemical Components in the PDB

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MC5 : Summary

Code

MC5

One-letter code

X

Molecule name

(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.7.2 (5S)-5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

Formula

C21 H16 F N O3 S

Formal charge

0

Molecular weight

381.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O
SMILES CACTVS 3.370 Fc1ccccc1COc2ccc3cc(C[CH]4SC(=O)NC4=O)ccc3c2
SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(=O)NC(=O)S4)F
Canonical SMILES CACTVS 3.370 Fc1ccccc1COc2ccc3cc(C[C@@H]4SC(=O)NC4=O)ccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)COc2ccc3cc(ccc3c2)C[C@H]4C(=O)NC(=O)S4)F

IUPAC InChI

InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1

IUPAC InChI key

PKWDZWYVIHVNKS-IBGZPJMESA-N
MC5

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-22

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned