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Summary Geometry Related PDB entries

A1H7W

Summary

Name:	6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-N-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide
Formula:	C27 H42 N8 O
Formal charge:	0
Formula weight:	494.675 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-~{N}-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H42N8O/c1-19(2)16-24-20(3)30-27(31-21(24)4)35-13-8-23(9-14-35)33(5)25-17-22(18-29-32-25)26(36)28-10-15-34-11-6-7-12-34/h17-19,23H,6-16H2,1-5H3,(H,28,36)
InChIKey	InChI	1.06	BCMAYBORMJZUOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4
SMILES	CACTVS	3.385	CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4)C)CC(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4)C)CC(C)C

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