Chemical Components in the PDB

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AWO : Summary

Code

AWO

One-letter code

X

Molecule name

N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
OpenEye OEToolkits 2.0.6 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpyrazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea

Formula

C25 H25 N9 O2 S

Formal charge

0

Molecular weight

515.59 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
SMILES CACTVS 3.385 CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
SMILES OpenEye OEToolkits 2.0.6 CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC
Canonical SMILES CACTVS 3.385 CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC

IUPAC InChI

InChI=1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)

IUPAC InChI key

UPVPVNFMFOJQIG-UHFFFAOYSA-N
AWO

wwPDB Information

Atom count

62 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-04

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned