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SummaryGeometryRelated PDB entries

SWY

Summary
Name:2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
Synonyms:WIKI4
Formula:C29 H23 N5 O3 S
Formal charge:0
Formula weight:521.59 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits1.9.22-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c1c6c(ccc1)cccc6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)cc4
InChIInChI1.03InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
InChIKeyInChI1.03RNUXIZKXJOGYQP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6
SMILESCACTVS3.385COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6
SMILESOpenEye OEToolkits1.9.2COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6

222415

数据于2024-07-10公开中

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