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BioLiP

PDB CCD ID: XBZ
Number of entries in BioLiP: 2
Chemical formula: C9 H12
InChI: InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChIKey: GWHJZXXIDMPWGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)C
CACTVS 3.385Cc1ccc(C)c(C)c1
ACDLabs 12.01c1c(ccc(c1C)C)C
Name:1,2,4-trimethylbenzene
ChEMBL: CHEMBL1797280
ZINC: ZINC000001692473
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)(download the PDF file).
  • 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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