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Summary Geometry Related PDB entries

XOQ

Summary

Name:	1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
Formula:	C23 H29 N5 O
Formal charge:	0
Formula weight:	391.509 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
OpenEye OEToolkits	2.0.7	1-[3-[3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]pyridin-2-yl]phenyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c1)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C23H29N5O/c1-17-21(18(2)27(3)26-17)9-15-29-22-8-5-10-25-23(22)19-6-4-7-20(16-19)28-13-11-24-12-14-28/h4-8,10,16,24H,9,11-15H2,1-3H3
InChIKey	InChI	1.06	HIQVQPNQADMTSU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
SMILES	CACTVS	3.385	Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4

222415

數據於2024-07-10公開中

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