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Summary Geometry Related PDB entries

75Q

Summary

Name:	1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Formula:	C23 H24 Cl2 N4 O
Formal charge:	0
Formula weight:	443.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits	2.0.5	1-[4-[3,5-bis(chloranyl)-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl]pyridin-2-yl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4ccc(C)nc4C
InChI	InChI	1.03	InChI=1S/C23H24Cl2N4O/c1-15-3-4-18(16(2)28-15)14-30-23-20(24)11-19(12-21(23)25)17-5-6-27-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3
InChIKey	InChI	1.03	RMXRTRBIKXITFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1
SMILES	CACTVS	3.385	Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cc1ccc(c(n1)C)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
SMILES	OpenEye OEToolkits	2.0.5	Cc1ccc(c(n1)C)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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