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Summary Geometry Related PDB entries

XHH

Summary

Name:	(3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine
Formula:	C19 H19 Cl N4 O2
Formal charge:	0
Formula weight:	370.833 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine
OpenEye OEToolkits	2.0.7	6-chloranyl-3-[5-cyclopropyl-6-(oxan-4-yloxy)pyridin-3-yl]-1~{H}-pyrazolo[3,4-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(n1)[NH]nc2c1cc(c(nc1)OC1CCOCC1)C1CC1
InChI	InChI	1.06	InChI=1S/C19H19ClN4O2/c20-16-4-3-14-17(23-24-18(14)22-16)12-9-15(11-1-2-11)19(21-10-12)26-13-5-7-25-8-6-13/h3-4,9-11,13H,1-2,5-8H2,(H,22,23,24)
InChIKey	InChI	1.06	SDOCKGPDLILXOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2c([nH]nc2c3cnc(OC4CCOCC4)c(c3)C5CC5)n1
SMILES	CACTVS	3.385	Clc1ccc2c([nH]nc2c3cnc(OC4CCOCC4)c(c3)C5CC5)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)C5CC5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)C5CC5)Cl

251801

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