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T75 : Summary

Code

T75

One-letter code

X

Molecule name

TAK-715

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide
OpenEye OEToolkits 1.9.2 N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]benzamide

Formula

C24 H21 N3 O S

Formal charge

0

Molecular weight

399.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C)CC)c4
SMILES CACTVS 3.385 CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4
SMILES OpenEye OEToolkits 1.9.2 CCc1nc(c(s1)c2ccnc(c2)NC(=O)c3ccccc3)c4cccc(c4)C
Canonical SMILES CACTVS 3.385 CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1nc(c(s1)c2ccnc(c2)NC(=O)c3ccccc3)c4cccc(c4)C

IUPAC InChI

InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)

IUPAC InChI key

HEKAIDKUDLCBRU-UHFFFAOYSA-N
T75

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned