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Summary Geometry Related PDB entries

A1AI6

Summary

Name:	N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea
Formula:	C16 H16 N6 O2
Formal charge:	0
Formula weight:	324.337 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea
OpenEye OEToolkits	2.0.7	1-(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)-3-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C)c21
InChI	InChI	1.06	InChI=1S/C16H16N6O2/c1-22-5-6-24-13-4-2-3-12(14(13)22)20-16(23)19-11-7-10-8-18-21-15(10)17-9-11/h2-4,7-9H,5-6H2,1H3,(H,17,18,21)(H2,19,20,23)
InChIKey	InChI	1.06	WLZQKSBJGIMOOB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
SMILES	CACTVS	3.385	CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4nc3
SMILES	OpenEye OEToolkits	2.0.7	CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4nc3

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