Chemical Components in the PDB

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J87 : Summary

Code

J87

One-letter code

X

Molecule name

N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(2-methoxy-4-morpholin-4-yl-phenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

Formula

C20 H20 N4 O3 S

Formal charge

0

Molecular weight

396.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1cnccc1)ncc(C(Nc2c(cc(cc2)N3CCOCC3)OC)=O)s4
SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1NC(=O)c2cnc(s2)c3cccnc3)N4CCOCC4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1NC(=O)c2cnc(s2)c3cccnc3)N4CCOCC4

IUPAC InChI

InChI=1S/C20H20N4O3S/c1-26-17-11-15(24-7-9-27-10-8-24)4-5-16(17)23-19(25)18-13-22-20(28-18)14-3-2-6-21-12-14/h2-6,11-13H,7-10H2,1H3,(H,23,25)

IUPAC InChI key

SAACSZSWNHZEBE-UHFFFAOYSA-N
J87

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned