Chemical Components in the PDB

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B5Z : Summary

Code

B5Z

One-letter code

X

Molecule name

~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

Formula

C23 H26 N6 O3 S

Formal charge

0

Molecular weight

466.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5
Canonical SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)

IUPAC InChI key

NVIJYBFQLMPXOI-UHFFFAOYSA-N
B5Z

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-19

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned