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Summary Geometry Related PDB entries

MJY

Summary

Name:	4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
Formula:	C23 H26 Br F N4 O2
Formal charge:	0
Formula weight:	489.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
OpenEye OEToolkits	2.0.7	4-bromanyl-~{N}-[(2~{S})-1-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
InChI	InChI	1.03	InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKey	InChI	1.03	RFKXAYJUFUZBMA-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
SMILES	CACTVS	3.385	C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br

227344

PDB entries from 2024-11-13

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