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Summary Geometry Related PDB entries

03C

Summary

Name:	[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Formula:	C23 H26 N4 O3 S
Formal charge:	0
Formula weight:	438.543 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
OpenEye OEToolkits	1.7.0	[5-azanyl-1-(2-methylphenyl)pyrazol-4-yl]-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
SMILES_CANONICAL	CACTVS	3.370	Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
SMILES	CACTVS	3.370	Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
InChI	InChI	1.03	InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
InChIKey	InChI	1.03	KOCQZKPUMDARNV-UHFFFAOYSA-N

218853

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