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Summary Geometry Related PDB entries

OVI

Summary

Name:	2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
Formula:	C22 H17 F2 N5 O2
Formal charge:	0
Formula weight:	421.399 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
OpenEye OEToolkits	2.0.7	2-[4-[[2-[2,6-bis(fluoranyl)phenyl]-5-oxidanylidene-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-~{N}-ethyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
InChI	InChI	1.03	InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)
InChIKey	InChI	1.03	JPMGFORVJWNXAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES	CACTVS	3.385	CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

222415

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