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BioLiP

PDB CCD ID: 6GA
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F N2 O3
InChI: InChI=1S/C17H17FN2O3/c18-14-8-6-12(7-9-14)10-15(17(22)20-23)16(21)19-11-13-4-2-1-3-5-13/h1-9,15,23H,10-11H2,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKey: UBULRDFJXZRBJH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1ccccc1)C(C(=O)NO)Cc2ccc(cc2)F
OpenEye OEToolkits 2.0.4c1ccc(cc1)CNC(=O)[C@H](Cc2ccc(cc2)F)C(=O)NO
CACTVS 3.385ONC(=O)[CH](Cc1ccc(F)cc1)C(=O)NCc2ccccc2
CACTVS 3.385ONC(=O)[C@@H](Cc1ccc(F)cc1)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.4c1ccc(cc1)CNC(=O)C(Cc2ccc(cc2)F)C(=O)NO
Name:(2S)-N~1~-benzyl-2-[(4-fluorophenyl)methyl]-N~3~-hydroxypropanediamide
ZINC: ZINC000095576973
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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