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SummaryGeometryRelated PDB entries

ETU

Summary
Name:(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
Formula:C24 H30 Cl N7 O2
Formal charge:0
Formula weight:483.994 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.6(3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
InChIKeyInChI1.03IPCCFHHXDRGUOQ-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
SMILESCACTVS3.385C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
SMILESOpenEye OEToolkits1.7.6CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C

223532

건을2024-08-07부터공개중

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