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8FN

Summary
Name:5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
Formula:C22 H15 N5 O2 S
Formal charge:0
Formula weight:413.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.65-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H15N5O2S/c28-22-15-3-1-2-4-18(15)30-19-11-13(5-8-17(19)27(22)14-6-7-14)20-25-21(29-26-20)16-12-23-9-10-24-16/h1-5,8-12,14H,6-7H2
InChIKeyInChI1.03ASTXHKRSUWDWQE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6
SMILESCACTVS3.385O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6

227344

PDB entries from 2024-11-13

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