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Summary Geometry Related PDB entries

KZJ

Summary

Name:	6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
Formula:	C23 H20 N8 O2
Formal charge:	0
Formula weight:	440.457 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits	2.0.7	6-[[1-(4-cyanophenyl)-2-oxidanylidene-pyridin-3-yl]amino]-~{N}-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N
InChI	InChI	1.03	InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)
InChIKey	InChI	1.03	LMOIQLXOGZDGRD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5
SMILES	CACTVS	3.385	CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	2.0.7	CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N

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PDB entries from 2024-08-07

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