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Summary Geometry Related PDB entries

H89

Summary

Name:	6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C26 H20 N4 O3
Formal charge:	0
Formula weight:	436.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
OpenEye OEToolkits	1.7.2	6-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5
InChI	InChI	1.03	InChI=1S/C26H20N4O3/c31-26(32)22-14-24(20-6-8-21(9-7-20)33-17-19-4-2-1-3-5-19)29-25-23(22)15-28-30(25)16-18-10-12-27-13-11-18/h1-15H,16-17H2,(H,31,32)
InChIKey	InChI	1.03	LEKPQTJLNDALBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(OCc5ccccc5)cc4
SMILES	CACTVS	3.370	OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(OCc5ccccc5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COc2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COc2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O

222415

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