Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5G9 : Summary

Code

5G9

One-letter code

X

Molecule name

4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
OpenEye OEToolkits 1.9.2 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

Formula

C17 H11 Cl N4 S

Formal charge

0

Molecular weight

338.814 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4
SMILES CACTVS 3.385 Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4
Canonical SMILES CACTVS 3.385 Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4

IUPAC InChI

InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)

IUPAC InChI key

JVXFJMXCRSAZFH-UHFFFAOYSA-N
5G9

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned