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Summary Geometry Related PDB entries

3CW

Summary

Name:	[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
Formula:	C18 H22 Cl2 N4 O
Formal charge:	0
Formula weight:	381.299 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
OpenEye OEToolkits	2.0.7	[3-(4-azanyl-4-methyl-piperidin-1-yl)-6-[2,3-bis(chloranyl)phenyl]-5-methyl-pyrazin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1
InChI	InChI	1.03	InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3
InChIKey	InChI	1.03	UMDIPOISWYLRIC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
SMILES	CACTVS	3.385	Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl

222415

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