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Summary Geometry Related PDB entries

MD4

Summary

Name:	(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
Formula:	C16 H22 N5
Formal charge:	1
Formula weight:	284.379 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits	1.9.2	(1R,5S)-8,8-dimethyl-3-(4-pyridin-4-yl-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4
InChI	InChI	1.03	InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+
InChIKey	InChI	1.03	IRDLJZVYUZKXLE-QKDCVEJESA-N
SMILES_CANONICAL	CACTVS	3.385	C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4
SMILES	CACTVS	3.385	C[N+]1(C)[CH]2CC[CH]1CC(C2)n3cc(nn3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4)C
SMILES	OpenEye OEToolkits	1.9.2	C[N+]1(C2CCC1CC(C2)n3cc(nn3)c4ccncc4)C

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