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Summary Geometry Related PDB entries

KI8

Summary

Name:	[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
Formula:	C24 H24 N4 O2 S
Formal charge:	0
Formula weight:	432.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
OpenEye OEToolkits	2.0.7	[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenyl-thieno[2,3-c]pyrazol-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3ccccc3)c2s1
InChI	InChI	1.03	InChI=1S/C24H24N4O2S/c1-17-19-16-22(31-24(19)28(25-17)18-8-4-3-5-9-18)23(29)27-14-12-26(13-15-27)20-10-6-7-11-21(20)30-2/h3-11,16H,12-15H2,1-2H3
InChIKey	InChI	1.03	BWFNMEVYLTWLDQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
SMILES	CACTVS	3.385	COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC

223532

PDB entries from 2024-08-07

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