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SummaryGeometryRelated PDB entries

BHJ

Summary
Name:{(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone
Formula:C37 H45 Cl N6 O4 S
Formal charge:0
Formula weight:705.309 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone
OpenEye OEToolkits2.0.6[(3~{S})-7-[2-[2-chloranyl-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-piperidin-1-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C7N(CCCn5c6c(c(c1ccc(c(c1)C#Cc2ccc3c(c2)CNC(C3)C(N4CCCCC4)=O)Cl)n5)CN(CC6)S(C)(=O)=O)CCOC7
InChIInChI1.03InChI=1S/C37H45ClN6O4S/c1-49(46,47)43-17-12-35-32(26-43)36(40-44(35)16-5-13-41-18-20-48-21-19-41)30-10-11-33(38)29(23-30)9-7-27-6-8-28-24-34(39-25-31(28)22-27)37(45)42-14-3-2-4-15-42/h6,8,10-11,22-23,34,39H,2-5,12-21,24-26H2,1H3/t34-/m0/s1
InChIKeyInChI1.03BIYANWMTXPESQI-UMSFTDKQSA-N
SMILES_CANONICALCACTVS3.385C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc6C[C@H](NCc6c5)C(=O)N7CCCCC7
SMILESCACTVS3.385C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc6C[CH](NCc6c5)C(=O)N7CCCCC7
SMILES_CANONICALOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc6c(c5)CN[C@@H](C6)C(=O)N7CCCCC7)Cl)C1
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc6c(c5)CNC(C6)C(=O)N7CCCCC7)Cl)C1

222415

數據於2024-07-10公開中

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