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BioLiP

PDB CCD ID: 3JL
Number of entries in BioLiP: 2
Chemical formula: C12 H12 O6
InChI: InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey: IPHJRPHIMBNGTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCc1cccc(C(O)=O)c1C(O)=O
ACDLabs 12.01O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)CCCC(=O)O
Name:3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid;
3-carboxypropyl-phthalic acid
ZINC: ZINC000219657768
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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