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Summary Geometry Related PDB entries

QAG

Summary

Name:	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
Formula:	C24 H16 F N5 O S
Formal charge:	0
Formula weight:	441.48 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
OpenEye OEToolkits	2.0.7	4-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C
InChI	InChI	1.03	InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
InChIKey	InChI	1.03	WJBQILBCHRFMQR-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)C=CC#N

222415

數據於2024-07-10公開中

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