Chemical Components in the PDB

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L5N : Summary

Code

L5N

One-letter code

X

Molecule name

4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid

Formula

C21 H13 Cl N2 O5 S

Formal charge

0

Molecular weight

440.856 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)

IUPAC InChI key

IOFCJSIYHLICRV-UHFFFAOYSA-N
L5N

wwPDB Information

Atom count

43 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-22

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned