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Summary Geometry Related PDB entries

GQC

Summary

Name:	1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
Formula:	C22 H29 Br N3
Formal charge:	1
Formula weight:	415.39 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-
InChIKey	InChI	1.03	GPGOZHVXQXMXPF-XGAFWQRZSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
SMILES	CACTVS	3.385	Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br

222415

PDB entries from 2024-07-10

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