Chemical Components in the PDB

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IQX : Summary

Code

IQX

One-letter code

X

Molecule name

N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

Synonyms

N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-fluoro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
OpenEye OEToolkits 1.7.0 N-[5-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-6-fluoro-pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C16 H16 F N5 O3 S3

Formal charge

0

Molecular weight

441.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc(nc1C)C)Nc3cc(c2sc(nc2C)NC(=O)C)cnc3F
SMILES CACTVS 3.370 CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2
SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)NC(=O)C)c2cc(c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C
Canonical SMILES CACTVS 3.370 CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(sc(n1)NC(=O)C)c2cc(c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C

IUPAC InChI

InChI=1S/C16H16FN5O3S3/c1-7-13(27-16(20-7)21-9(3)23)11-5-12(14(17)18-6-11)22-28(24,25)15-8(2)19-10(4)26-15/h5-6,22H,1-4H3,(H,20,21,23)

IUPAC InChI key

IGQXOMRFMBZFBD-UHFFFAOYSA-N
IQX

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned