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Summary Geometry Related PDB entries

A1D6J

Summary

Name:	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
Synonyms:	BRD4 Inhibitor-10
Formula:	C25 H27 N5 O2
Formal charge:	0
Formula weight:	429.514 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
InChIKey	InChI	1.06	QNFGQQDKBYVNAS-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
SMILES	CACTVS	3.385	C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C)c4ccccc4)C5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5

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