Chemical Components in the PDB

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J8A : Summary

Code

J8A

One-letter code

X

Molecule name

3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
OpenEye OEToolkits 2.0.6 3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-~{N}-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

Formula

C29 H27 F3 N6 O2 S

Formal charge

0

Molecular weight

580.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5
SMILES CACTVS 3.385 FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6

IUPAC InChI

InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)

IUPAC InChI key

BBTDRPBKISKELY-UHFFFAOYSA-N
J8A

wwPDB Information

Atom count

68 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned