CC0

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Summary

Name:(4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID
Formula:C29 H38 N3 O10 P
Formal charge:0
Molecular weight:619.6 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{4-[(2S)-2-(acetylamino)-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid
OpenEye OEToolkits1.5.02-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-aminocarbonyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N)c3)C
SMILES_CANONICALCACTVS3.341C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
SMILESCACTVS3.341C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
InChIInChI1.03InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1
InChIKeyInChI1.03FXUGQWABROMTDA-SBUREZEXSA-N
170383
PDB entries from 2020-10-28