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SummaryGeometryRelated PDB entries

1BT

Summary
Name:(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
Formula:C23 H18 N8 S
Formal charge:0
Formula weight:438.508 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
OpenEye OEToolkits1.7.6(E)-3-[4-[[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino]-3,5-dimethyl-phenyl]prop-2-enenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#C\C=C\c1cc(c(c(c1)C)Nc3nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C
InChIInChI1.03InChI=1S/C23H18N8S/c1-13-8-15(4-3-7-24)9-14(2)19(13)29-23-30-21-20(25-11-26-21)22(31-23)28-16-5-6-18-17(10-16)27-12-32-18/h3-6,8-12H,1-2H3,(H3,25,26,28,29,30,31)/b4-3+
InChIKeyInChI1.03FZDPEDQCVGYRLP-ONEGZZNKSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(\C=C\C#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5scnc5c4)n2
SMILESCACTVS3.370Cc1cc(C=CC#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5scnc5c4)n2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc5c(c4)ncs5)nc[nH]3)C)/C=C/C#N
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc5c(c4)ncs5)nc[nH]3)C)C=CC#N

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PDB entries from 2024-08-07

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