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A8X

Summary
Name:3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Synonyms:Ramatroban
Formula:C21 H21 F N2 O4 S
Formal charge:0
Formula weight:416.466 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-[(3~{R})-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChIKeyInChI1.03LDXDSHIEDAPSSA-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
SMILESCACTVS3.385OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4ccc(cc4)F

217705

PDB entries from 2024-03-27

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