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Summary Geometry Related PDB entries

5EL

Summary

Name:	4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
Formula:	C28 H27 N3 O3
Formal charge:	0
Formula weight:	453.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-N-(pyridin-4-ylmethyl)benzamide
OpenEye OEToolkits	1.7.2	4-[4-[2-[(3S)-3-oxidanyl-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5
SMILES_CANONICAL	CACTVS	3.370	O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
SMILES	CACTVS	3.370	O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5
SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5
InChI	InChI	1.03	InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1
InChIKey	InChI	1.03	FEOIBPWKGPFSTB-NDEPHWFRSA-N

223532

PDB entries from 2024-08-07

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