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Summary Geometry Related PDB entries

H90

Summary

Name:	6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C26 H18 N4 O3
Formal charge:	0
Formula weight:	434.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
OpenEye OEToolkits	1.7.2	6-[4-(phenylcarbonyl)phenyl]-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(C(=O)c4ccccc4)cc5
InChI	InChI	1.03	InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33)
InChIKey	InChI	1.03	PTCVSDDJAQNAKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5
SMILES	CACTVS	3.370	OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O

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