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Summary Geometry Related PDB entries

75S

Summary

Name:	1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Formula:	C22 H22 Cl2 N4 O
Formal charge:	0
Formula weight:	429.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits	2.0.5	1-[4-[3,5-bis(chloranyl)-4-[(2-methylpyridin-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)OCc4cccnc4C
InChI	InChI	1.03	InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3
InChIKey	InChI	1.03	KDTZTRFMUYKFDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES	CACTVS	3.385	Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
SMILES	OpenEye OEToolkits	2.0.5	Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

223166

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