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SummaryGeometryRelated PDB entries

9D1

Summary
Name:3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
Formula:C25 H26 N4 O S
Formal charge:0
Formula weight:430.565 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
OpenEye OEToolkits2.0.63-[[(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1(CCCC1)CCN(c3sc2cc(ccc2n3)c4ccncc4)Cc5cccc(O)c5
InChIInChI1.03InChI=1S/C25H26N4OS/c30-22-5-3-4-19(16-22)18-29(15-14-28-12-1-2-13-28)25-27-23-7-6-21(17-24(23)31-25)20-8-10-26-11-9-20/h3-11,16-17,30H,1-2,12-15,18H2
InChIKeyInChI1.03HCJQJVYIAVXTLD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1
SMILESCACTVS3.385Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5

218853

PDB entries from 2024-04-24

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