974

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Summary

Name:1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID
Synonyms:ZK-806974
Formula:C28 H27 F2 N6 O5
Formal charge:1
Molecular weight:565.548 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium
OpenEye OEToolkits1.5.0(3R)-1-[2-(5-carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]pyridin-1-ium-4-yl]piperidine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5
SMILES_CANONICALCACTVS3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
SMILESCACTVS3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[CH](C5)C(O)=O)c3F)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F
SMILESOpenEye OEToolkits1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F
InChIInChI1.03InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
InChIKeyInChI1.03PSJQZXADHMZXED-QGZVFWFLSA-O