SEQ2FUN

BioLiP

PDB CCD ID: 1WL
Number of entries in BioLiP: 1
Chemical formula: C23 H19 N5 O3
InChI: InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKey: AEXNUUIGAXOZGM-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NO
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO
ACDLabs 12.01O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3
Name:Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
ChEMBL: CHEMBL2420197
ZINC: ZINC000095920730
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).