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SummaryGeometryRelated PDB entries

7AU

Summary
Name:(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
Formula:C25 H25 Cl N4 O
Formal charge:0
Formula weight:432.945 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
OpenEye OEToolkits2.0.6[4-[4-chloranyl-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
InChIInChI1.03InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
InChIKeyInChI1.03LGVBWTYRZTXNEO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
SMILESCACTVS3.385Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5
SMILESOpenEye OEToolkits2.0.6Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5

222415

数据于2024-07-10公开中

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