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SummaryGeometryRelated PDB entries

H96

Summary
Name:[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Formula:C21 H24 N2 O3 S
Formal charge:0
Formula weight:384.492 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1
InChIKeyInChI1.03PBGPFWACZLCJFH-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@@H]4CCNC4)c2c1
SMILESCACTVS3.385COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC[C@@H]4CCNC4
SMILESOpenEye OEToolkits2.0.7COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNC4

222415

数据于2024-07-10公开中

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