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SummaryGeometryRelated PDB entries

9G6

Summary
Name:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
Formula:C22 H23 N5 O3 S
Formal charge:0
Formula weight:437.515 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)
InChIKeyInChI1.03TYMCCWJEDPSKIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
SMILESCACTVS3.385COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5
SMILESOpenEye OEToolkits2.0.6COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5

218500

PDB entries from 2024-04-17

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