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SummaryGeometryRelated PDB entries

JMT

Summary
Name:3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
Formula:C20 H20 N4 O S
Formal charge:0
Formula weight:364.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2
InChIKeyInChI1.03RXEWNCAVTJMLIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
SMILESCACTVS3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O

218853

PDB entries from 2024-04-24

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