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Summary Geometry Related PDB entries

LHJ

Summary

Name:	N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
Formula:	C24 H20 F2 N4 O2
Formal charge:	0
Formula weight:	434.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.6.1	N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
SMILES	CACTVS	3.352	CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4F)F)C(=O)NC5CC5
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4F)F)C(=O)NC5CC5
InChI	InChI	1.03	InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
InChIKey	InChI	1.03	XQRUWZMHPKNIDA-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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