SEQ2FUN

BioLiP

PDB CCD ID: F1Q
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N7 O3
InChI: InChI=1S/C14H19N7O3/c1-2-24-13(22)7-16-14(23)21(9-12-17-19-20-18-12)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,23)(H,17,18,19,20)
InChIKey: MIBVKXZGDPDKCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2[nH]nnn2
Name:ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
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).