SEQ2FUN

BioLiP

PDB CCD ID: 3EB
Number of entries in BioLiP: 3
Chemical formula: C10 H10 O4
InChI: InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)
InChIKey: XUOCLOJWCPUKCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCc1cccc(c1)C(O)=O
ACDLabs 12.01O=C(O)c1cccc(c1)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)O)CCC(=O)O
Name:3-(2-CARBOXYETHYL)BENZOIC ACID
ChEMBL: CHEMBL2365081
ZINC: ZINC000095590835
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).