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Summary Geometry Related PDB entries

A1DKB

Summary

Name:	3-fluoro-N-hydroxy-4-({4-oxo-1-phenyl-8-[(pyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)benzamide
Formula:	C27 H28 F N5 O3
Formal charge:	0
Formula weight:	489.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-fluoro-N-hydroxy-4-({4-oxo-1-phenyl-8-[(pyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)benzamide
OpenEye OEToolkits	3.1.0.0	3-fluoranyl-~{N}-oxidanyl-4-[[4-oxidanylidene-1-phenyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	ONC(=O)c1ccc(CN2CN(c3ccccc3)C3(CCN(CC3)Cc3cccnc3)C2=O)c(F)c1
InChI	InChI	1.06	InChI=1S/C27H28FN5O3/c28-24-15-21(25(34)30-36)8-9-22(24)18-32-19-33(23-6-2-1-3-7-23)27(26(32)35)10-13-31(14-11-27)17-20-5-4-12-29-16-20/h1-9,12,15-16,36H,10-11,13-14,17-19H2,(H,30,34)
InChIKey	InChI	1.06	FYNCIRXZCMNTRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)c1ccc(CN2CN(c3ccccc3)C4(CCN(CC4)Cc5cccnc5)C2=O)c(F)c1
SMILES	CACTVS	3.385	ONC(=O)c1ccc(CN2CN(c3ccccc3)C4(CCN(CC4)Cc5cccnc5)C2=O)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)Cc4cccnc4)Cc5ccc(cc5F)C(=O)NO
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)Cc4cccnc4)Cc5ccc(cc5F)C(=O)NO

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PDB entries from 2026-11-11

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