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SummaryGeometryRelated PDB entries

A1DAS

Summary
Name:methyl [4-chloro-3-{[(4S)-3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino}-5-(4-methylpiperazin-1-yl)phenyl]carbamate
Formula:C23 H26 Cl N9 O2
Formal charge:0
Formula weight:495.965 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52methyl [4-chloro-3-{[(4S)-3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino}-5-(4-methylpiperazin-1-yl)phenyl]carbamate
OpenEye OEToolkits3.1.0.0methyl ~{N}-[4-chloranyl-3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(OC)Nc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(c1)N1CCN(C)CC1
InChIInChI1.06InChI=1S/C23H26ClN9O2/c1-31-5-7-32(8-6-31)19-10-15(28-23(34)35-2)9-17(21(19)24)29-20-11-18(27-14-3-4-14)22-26-13-16(12-25)33(22)30-20/h9-11,13-14,27H,3-8H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyInChI1.06PLBDXXVJEKLGMJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)Nc1cc(Nc2cc(NC3CC3)c4ncc(C#N)n4n2)c(Cl)c(c1)N5CCN(C)CC5
SMILESCACTVS3.385COC(=O)Nc1cc(Nc2cc(NC3CC3)c4ncc(C#N)n4n2)c(Cl)c(c1)N5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2cc(cc(c2Cl)Nc3cc(c4ncc(n4n3)C#N)NC5CC5)NC(=O)OC
SMILESOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2cc(cc(c2Cl)Nc3cc(c4ncc(n4n3)C#N)NC5CC5)NC(=O)OC

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PDB entries from 2026-06-10

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