SEQ2FUN

BioLiP

PDB CCD ID: 7LX
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N2 O4
InChI: InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKey: IHYCOARTGIZNKD-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2
CACTVS 3.385CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O
CACTVS 3.385CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O
Name:(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid;
2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic 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).