SEQ2FUN

BioLiP

PDB CCD ID: A1EAE
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N3 O6
InChI: InChI=1S/C20H19N3O6/c1-28-20-15-8-13(29-12-4-2-3-11(7-12)9-21)5-6-14(15)18(26)17(23-20)19(27)22-10-16(24)25/h2-8,26H,9-10,21H2,1H3,(H,22,27)(H,24,25)
InChIKey: MNBIZDSZQHYUGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3cccc(CN)c3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3cccc(c3)CN
Name:2-[[7-[3-(aminomethyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
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).