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Summary Geometry Related PDB entries

A1L10

Summary

Name:	1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
Formula:	C27 H36 F N3 O2
Formal charge:	0
Formula weight:	453.592 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H36FN3O2/c1-20(2)18-33-24-10-6-21(7-11-24)16-29-26(32)31(17-22-4-8-23(28)9-5-22)25-12-15-30(3)19-27(25)13-14-27/h4-11,20,25H,12-19H2,1-3H3,(H,29,32)
InChIKey	InChI	1.06	KQRKHYJZSCKWTF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1
SMILES	CACTVS	3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(C)CC34CC4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC34CC4)C

225681

PDB entries from 2024-10-02

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