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Summary Geometry Related PDB entries

P1M

Summary

Name:	(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
Formula:	C15 H21 Br N2
Formal charge:	0
Formula weight:	309.245 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
OpenEye OEToolkits	2.0.7	(1~{R},5~{S})-~{N}-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(CC1CCCC(N1C)C2)Nc3c(Br)cccc3
InChI	InChI	1.03	InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11-,12+,13-
InChIKey	InChI	1.03	UZJWAFOJOSGEKL-CLLJXQQHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@@H]2CCC[C@H]1C[C@H](C2)Nc3ccccc3Br
SMILES	CACTVS	3.385	CN1[CH]2CCC[CH]1C[CH](C2)Nc3ccccc3Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1[C@@H]2CCC[C@H]1CC(C2)Nc3ccccc3Br
SMILES	OpenEye OEToolkits	2.0.7	CN1C2CCCC1CC(C2)Nc3ccccc3Br

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건을2024-07-17부터공개중

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