SEQ2FUN

BioLiP

PDB CCD ID: A1CJN
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N3 O4
InChI: InChI=1S/C23H21N3O4/c1-16-12-21(26-30-16)23(29)25-19-9-5-8-18(13-19)10-11-22(28)24-20(15-27)14-17-6-3-2-4-7-17/h2-9,12-13,20,27H,14-15H2,1H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKey: WSDCCYXRBNZEMT-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccccc3)CO
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccccc3)CO
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccccc2)CO)ccc1
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccccc3
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccccc3
Name:N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).