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BioLiP

PDB CCD ID: A1D9I
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N O3 S
InChI: InChI=1S/C16H12FNO3S/c17-12-3-1-2-10-11(7-18-16(10)12)9-6-14(22-8-9)13(19)4-5-15(20)21/h1-3,6-8,18H,4-5H2,(H,20,21)
InChIKey: RRFCNGVALXBCPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc23
OpenEye OEToolkits 2.0.7c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CCC(=O)O
Name:4-[4-(7-fluoranyl-1H-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid;
SCHEMBL23330381
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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