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SummaryGeometryRelated PDB entries

9R0

Summary
Name:2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
Formula:C28 H25 Cl2 N3 O4 S
Formal charge:0
Formula weight:570.487 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
OpenEye OEToolkits2.0.62-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl
InChIInChI1.03InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+
InChIKeyInChI1.03NNWXFKHVPXSNGU-OOTKOPMESA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
SMILESCACTVS3.385OC(=O)c1ccc2nc(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl

218853

PDB entries from 2024-04-24

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