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Summary Geometry Related PDB entries

JVE

Summary

Name:	(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
Formula:	C15 H13 F N4 O
Formal charge:	0
Formula weight:	284.288 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
OpenEye OEToolkits	1.7.6	(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydropyrazolo[3,4-b][1,7]naphthyridin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3
InChI	InChI	1.03	InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)/t13-/m0/s1
InChIKey	InChI	1.03	ITULOGMVDYUWCK-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4
SMILES	CACTVS	3.385	Fc1ccccc1[CH]2c3c[nH]nc3NC4=C2C(=O)CNC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C2c3c[nH]nc3NC4=C2C(=O)CNC4)F

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