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Summary Geometry Related PDB entries

OVC

Summary

Name:	2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
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	2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
OpenEye OEToolkits	2.0.7	2-[2,6-bis(fluoranyl)phenyl]-4-[(4-methoxyphenyl)amino]pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
InChI	InChI	1.03	InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)
InChIKey	InChI	1.03	TWRUQHZKSONBRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES	CACTVS	3.385	COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

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