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Summary Geometry Related PDB entries

55G

Summary

Name:	4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C20 H13 N5 O S
Formal charge:	0
Formula weight:	371.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-phenyl-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	4-phenyl-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=C1Nc5c(C(=C1)c2ccccc2)c(c3cnc(s3)c4cnccc4)nn5
InChI	InChI	1.03	InChI=1S/C20H13N5OS/c26-16-9-14(12-5-2-1-3-6-12)17-18(24-25-19(17)23-16)15-11-22-20(27-15)13-7-4-8-21-10-13/h1-11H,(H2,23,24,25,26)
InChIKey	InChI	1.03	GPTXKTBHBIQZEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5
SMILES	CACTVS	3.385	O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5cccnc5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5cccnc5

222415

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