SEQ2FUN

BioLiP

PDB CCD ID: A1CJK
Number of entries in BioLiP: 3
Chemical formula: C22 H19 N3 O4
InChI: InChI=1S/C22H19N3O4/c1-15-12-19(25-29-15)22(28)23-18-9-5-6-16(13-18)10-11-21(27)24-20(14-26)17-7-3-2-4-8-17/h2-9,12-13,20,26H,14H2,1H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKey: CNNFJBGHADUJRI-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(CO)c3ccccc3
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(CO)c2ccccc2)ccc1
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)c3ccccc3
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)c3ccccc3
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)c3ccccc3
Name:N-[3-(3-{[(1S)-2-hydroxy-1-phenylethyl]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).