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Summary Geometry Related PDB entries

X3Q

Summary

Name:	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
Formula:	C25 H24 N8 O
Formal charge:	0
Formula weight:	452.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
OpenEye OEToolkits	2.0.7	7-imidazo[1,2-b]pyridazin-3-yl-1-[(1~{R})-1-phenylethyl]-3-piperazin-1-yl-pyrido[3,4-b]pyrazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=O)c1cnc2cccnn12
InChI	InChI	1.06	InChI=1S/C25H24N8O/c1-17(18-6-3-2-4-7-18)32-21-14-19(22-16-28-23-8-5-9-29-33(22)23)27-15-20(21)30-24(25(32)34)31-12-10-26-11-13-31/h2-9,14-17,26H,10-13H2,1H3/t17-/m1/s1
InChIKey	InChI	1.06	JEICNGBHPARDOJ-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6
SMILES	CACTVS	3.385	C[CH](N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6

254227

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