SEQ2FUN

BioLiP

PDB CCD ID: A1CJM
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N5 O4
InChI: InChI=1S/C20H19N5O4/c1-13-7-18(25-29-13)20(28)24-15-4-2-3-14(8-15)5-6-19(27)23-17(11-26)9-16-10-21-12-22-16/h2-4,7-8,10,12,17,26H,9,11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t17-/m0/s1
InChIKey: PMDKHIVXRMHXIT-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2c[NH]cn2)CO)ccc1
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3c[nH]cn3)CO
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3c[nH]cn3)CO
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3c[nH]cn3
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3c[nH]cn3
Name:N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-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).