Chemical Components in the PDB

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TQA : Summary

Code

TQA

One-letter code

X

Molecule name

N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-[(3-oxidanylidene-1~{H}-isoindol-2-yl)methyl]benzamide

Formula

C33 H28 N6 O3 S

Formal charge

0

Molecular weight

588.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6cc5C(=O)N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccnc(c3)NC(C)=O)=O)Cc5cc6
SMILES CACTVS 3.385 CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4ccccc4CN5Cc6ccccc6C5=O
Canonical SMILES CACTVS 3.385 CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4ccccc4CN5Cc6ccccc6C5=O

IUPAC InChI

InChI=1S/C33H28N6O3S/c1-20(40)35-28-17-22(14-15-34-28)30-29(37-33(38-30)43-2)21-10-7-11-25(16-21)36-31(41)26-12-5-3-8-23(26)18-39-19-24-9-4-6-13-27(24)32(39)42/h3-17H,18-19H2,1-2H3,(H,36,41)(H,37,38)(H,34,35,40)

IUPAC InChI key

MYCFQBCOJLOXJZ-UHFFFAOYSA-N
TQA

wwPDB Information

Atom count

71 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-26

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned