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Summary

Name:	2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
Formula:	C23 H28 Br2 N6 O
Formal charge:	0
Formula weight:	564.316 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
OpenEye OEToolkits	2.0.7	2-[4-[5-[6-[2,5-bis(bromanyl)phenoxy]pyridin-2-yl]-4-methyl-1,2,3-triazol-1-yl]piperidin-1-yl]-~{N},~{N}-dimethyl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1
InChI	InChI	1.03	InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3
InChIKey	InChI	1.03	RSOZHLZHAXOEGJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3
SMILES	CACTVS	3.385	CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br

222415

PDB entries from 2024-07-10

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