SEQ2FUN

BioLiP

PDB CCD ID: 8RK
Number of entries in BioLiP: 2
Chemical formula: C11 H10 Cl N O4
InChI: InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKey: QPMPFAMMRAXUAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
CACTVS 3.385Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Name:3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
ChEMBL: CHEMBL3634598
ZINC: ZINC000473155236
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).