Chemical Components in the PDB

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IC2 : Summary

Code

IC2

One-letter code

X

Molecule name

5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5,5-dimethyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

Formula

C20 H17 F3 N4 O2 S

Formal charge

0

Molecular weight

434.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES OpenEye OEToolkits 2.0.7 CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4ccc(cc4)SC(F)(F)F)C
Canonical SMILES CACTVS 3.385 CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4ccc(cc4)SC(F)(F)F)C

IUPAC InChI

InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-5-7-14(8-6-13)30-20(21,22)23)18(29)26(19)11-12-10-25-16-15(12)4-3-9-24-16/h3-10H,11H2,1-2H3,(H,24,25)

IUPAC InChI key

RLTCQGGOKJNJBI-UHFFFAOYSA-N
IC2

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-28

Last modified at

2023-09-15

Status

Released

Obsoleted

Not Assigned