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Summary Geometry Related PDB entries

55H

Summary

Name:	3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C14 H9 N5 O S
Formal charge:	0
Formula weight:	295.319 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits	1.9.2	3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2,7-dihydropyrazolo[3,4-b]pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn4
InChI	InChI	1.03	InChI=1S/C14H9N5OS/c20-11-4-3-9-12(18-19-13(9)17-11)10-7-16-14(21-10)8-2-1-5-15-6-8/h1-7H,(H2,17,18,19,20)
InChIKey	InChI	1.03	JCIZDZAGSUATFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1
SMILES	CACTVS	3.385	O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4

223532

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