Chemical Components in the PDB

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J7J : Summary

Code

J7J

One-letter code

X

Molecule name

N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
OpenEye OEToolkits 2.0.6 1-(5-azanyl-2-chloranyl-pyridin-4-yl)-3-[4-bromanyl-3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-1,2-thiazol-5-yl]urea

Formula

C18 H13 Br Cl N5 O2 S

Formal charge

0

Molecular weight

478.75 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl
SMILES CACTVS 3.385 Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO
Canonical SMILES CACTVS 3.385 Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO

IUPAC InChI

InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)

IUPAC InChI key

SCBJKSKAVQQJMV-UHFFFAOYSA-N
J7J

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-20

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned