Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0JA : Summary

Code

0JA

One-letter code

X

Molecule name

2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
OpenEye OEToolkits 1.7.6 2-chloranyl-3-(1-cyanocyclopropyl)-N-[5-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoranyl-phenyl]benzamide

Formula

C27 H19 Cl F N5 O3 S

Formal charge

0

Molecular weight

547.988 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6
Canonical SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6

IUPAC InChI

InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)

IUPAC InChI key

MDPMAXSABUPRJI-UHFFFAOYSA-N
0JA

wwPDB Information

Atom count

57 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned