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SummaryGeometryRelated PDB entries

BGJ

Summary
Name:1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine
Formula:C39 H44 Cl2 N6 O2 S
Formal charge:0
Formula weight:731.777 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine
OpenEye OEToolkits2.0.61-[4-[2-[2-chloranyl-5-[1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-~{N}-[(4-chlorophenyl)methyl]methanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C7C(N1CCN(CC1)CCCn5c6c(c(c2cc(c(cc2)Cl)C#Cc4ccc(CNCc3ccc(cc3)Cl)cc4)n5)CN(CC6)S(C)(=O)=O)C7
InChIInChI1.03InChI=1S/C39H44Cl2N6O2S/c1-50(48,49)46-20-17-38-36(28-46)39(43-47(38)19-2-18-44-21-23-45(24-22-44)35-14-15-35)33-11-16-37(41)32(25-33)10-7-29-3-5-30(6-4-29)26-42-27-31-8-12-34(40)13-9-31/h3-6,8-9,11-13,16,25,35,42H,2,14-15,17-24,26-28H2,1H3
InChIKeyInChI1.03HQHJSIFCCGLWGY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1
SMILESCACTVS3.385C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1
SMILES_CANONICALOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1

223532

건을2024-08-07부터공개중

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