Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

JT0 : Summary

Code

JT0

One-letter code

X

Molecule name

2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-~{N}-(3-methoxypropyl)ethanamide

Formula

C16 H19 Cl N2 O3 S

Formal charge

0

Molecular weight

354.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
SMILES CACTVS 3.385 COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
SMILES OpenEye OEToolkits 2.0.7 COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl
Canonical SMILES CACTVS 3.385 COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl

IUPAC InChI

InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3

IUPAC InChI key

KZMAWJRXKGLWGS-UHFFFAOYSA-N
JT0

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-10

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned