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Summary Geometry Related PDB entries

O94

Summary

Name:	2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
Formula:	C19 H19 F N4 O2
Formal charge:	0
Formula weight:	354.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19FN4O2/c20-14-5-3-12(4-6-14)10-17(26)24-9-1-2-13(11-24)18-15-7-8-16(25)21-19(15)23-22-18/h3-8,13H,1-2,9-11H2,(H2,21,22,23,25)/t13-/m0/s1
InChIKey	InChI	1.06	JKWFFWGCDOMXTH-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2c([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1
SMILES	CACTVS	3.385	Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCC[C@@H](C2)c3c4ccc(nc4[nH]n3)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F

227111

数据于2024-11-06公开中

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