Chemical Components in the PDB

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03M : Summary

Code

03M

One-letter code

X

Molecule name

(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
OpenEye OEToolkits 1.7.2 (5Z)-3-[[3,4-bis(fluoranyl)phenyl]methyl]-5-[(6-chloranyl-7-methyl-1H-indol-3-yl)methylidene]imidazolidine-2,4-dione

Formula

C20 H14 Cl F2 N3 O2

Formal charge

0

Molecular weight

401.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
SMILES CACTVS 3.370 Cc1c(Cl)ccc2c(c[nH]c12)C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(ccc2c1[nH]cc2C=C3C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl
Canonical SMILES CACTVS 3.370 Cc1c(Cl)ccc2c(c[nH]c12)\C=C3/NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(ccc2c1[nH]cc2/C=C\3/C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl

IUPAC InChI

InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-

IUPAC InChI key

OEXMEVPQEPHTAQ-IDUWFGFVSA-N
03M

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-04

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned