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Summary Geometry Related PDB entries

A1DG4

Summary

Name:	(4S)-1-cyclopentyl-4-(4-hydroxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C17 H19 N3 O2
Formal charge:	0
Formula weight:	297.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-1-cyclopentyl-4-(4-hydroxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits	3.1.0.0	(4~{S})-1-cyclopentyl-4-(4-hydroxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1)C1CC(=O)Nc2c1cnn2C1CCCC1
InChI	InChI	1.06	InChI=1S/C17H19N3O2/c21-13-7-5-11(6-8-13)14-9-16(22)19-17-15(14)10-18-20(17)12-3-1-2-4-12/h5-8,10,12,14,21H,1-4,9H2,(H,19,22)/t14-/m0/s1
InChIKey	InChI	1.06	CFLLZXINLNHMKQ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C@@H]2CC(=O)Nc3n(ncc23)C4CCCC4
SMILES	CACTVS	3.385	Oc1ccc(cc1)[CH]2CC(=O)Nc3n(ncc23)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@@H]2CC(=O)Nc3c2cnn3C4CCCC4)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C2CC(=O)Nc3c2cnn3C4CCCC4)O

254917

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