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Summary Geometry Related PDB entries

A1L11

Summary

Name:	Pimavanserin
Synonyms:	1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
Formula:	C25 H34 F N3 O2
Formal charge:	0
Formula weight:	427.555 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
InChIKey	InChI	1.06	RKEWSXXUOLRFBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1
SMILES	CACTVS	3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC3)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC3)C

227111

数据于2024-11-06公开中

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