KI2

3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID

Created: 2002-12-23
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count2
Bond Count44
Aromatic Bond Count12
2D diagram of KI2
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Chemical Component Summary

Name3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Systematic Name (OpenEye OEToolkits)(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxycarbonylamino-butanoic acid
FormulaC18 H19 N O5
Molecular Weight329.347
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
SMILESCACTVS3.341O[CH]([CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.341 O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
InChIKeyInChI1.03 JXJYTERRLRAUSF-JKSUJKDBSA-N

Drug Info: DrugBank

DrugBank IDDB08041 
Name3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Groups experimental
Synonyms3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID

Drug Targets

NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 10958449