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FKA

Summary
Name:BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER
Formula:C51 H76 N2 O14
Formal charge:0
Formula weight:941.154 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CCOC(=O)NCc5ccccc5
SMILES_CANONICALCACTVS3.341CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CCOC(=O)NCc5ccccc5)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC
SMILESCACTVS3.341CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CCOC(=O)NCc5ccccc5)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CCOC(=O)NCc4ccccc4)O)C)/C(=C/[C@@H]5CC[C@H]([C@@H](C5)OC)O)/C)O)C)OC)OC
SMILESOpenEye OEToolkits1.5.0CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CCOC(=O)NCc4ccccc4)O)C)C(=CC5CCC(C(C5)OC)O)C)O)C)OC)OC
InChIInChI1.03InChI=1S/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1
InChIKeyInChI1.03JEQCTALUECDHLT-VQBDMAPKSA-N

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PDB entries from 2024-03-27

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