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SummaryGeometryRelated PDB entries

YM4

Summary
Name:6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Formula:C26 H31 Br N8 O
Formal charge:0
Formula weight:551.481 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-bromo-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine
OpenEye OEToolkits1.6.16-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6CCN(Cc5noc(c5)C)CC6
SMILES_CANONICALCACTVS3.352CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3
SMILESCACTVS3.352CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br
SMILESOpenEye OEToolkits1.6.1Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br
InChIInChI1.03InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
InChIKeyInChI1.03GFLQCBTXTRCREJ-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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