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Summary Geometry Related PDB entries

AWO

Summary

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
Formula:	C25 H25 N9 O2 S
Formal charge:	0
Formula weight:	515.59 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	UPVPVNFMFOJQIG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
SMILES	CACTVS	3.385	CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC
SMILES	OpenEye OEToolkits	2.0.6	CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC

227111

數據於2024-11-06公開中

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