Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

ICV : Summary

Code

ICV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H17 F3 N4 O4 S

Formal charge

0

Molecular weight

466.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)S(=O)(=O)C(F)(F)F)C
Canonical SMILES CACTVS 3.385 CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)S(=O)(=O)C(F)(F)F)C

IUPAC InChI

InChI=1S/C20H17F3N4O4S/c1-19(2)17(28)27(13-3-5-14(6-4-13)32(30,31)20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25)

IUPAC InChI key

JAHKQGZQKJPULJ-UHFFFAOYSA-N
ICV

wwPDB Information

Atom count

49 (32 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