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BioLiP

PDB CCD ID: 5RE
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F N2 O3
InChI: InChI=1S/C25H25FN2O3/c1-17(20-7-3-2-4-8-20)27-25(31)23(15-18-10-12-21(26)13-11-18)28-24(30)16-19-6-5-9-22(29)14-19/h2-14,17,23,29H,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,23-/m0/s1
InChIKey: FYIWCUFRBHMEBW-SBUREZEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)Cc3cccc(c3)O
CACTVS 3.385C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
OpenEye OEToolkits 2.0.4CC(c1ccccc1)NC(=O)C(Cc2ccc(cc2)F)NC(=O)Cc3cccc(c3)O
CACTVS 3.385C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
Name:(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
ChEMBL: CHEMBL4061928
ZINC: ZINC000584905209
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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