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Summary Geometry Related PDB entries

IB1

Summary

Name:	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
Formula:	C19 H12 F2 N4 O2
Formal charge:	0
Formula weight:	366.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
OpenEye OEToolkits	2.0.4	4-[[4-[2,6-bis(fluoranyl)-4-methoxy-phenyl]carbonylpyrimidin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N
InChI	InChI	1.03	InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
InChIKey	InChI	1.03	FZZMKUKEMAVUGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2
SMILES	CACTVS	3.385	COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F
SMILES	OpenEye OEToolkits	2.0.4	COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F

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건을2024-07-10부터공개중

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