SEQ2FUN

BioLiP

PDB CCD ID: ISM
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N O4
InChI: InChI=1S/C10H11NO4/c1-15-9(12)4-6-2-3-7(11)5-8(6)10(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)
InChIKey: NRWKEWXVSUGTJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1COC(=O)Cc1ccc(cc1C(=O)O)N
CACTVS 3.352COC(=O)Cc1ccc(N)cc1C(O)=O
ACDLabs 10.04O=C(O)c1cc(N)ccc1CC(=O)OC
Name:5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID
ZINC: ZINC000058649990
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).