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BioLiP

PDB CCD ID: MBN
Number of entries in BioLiP: 20
Chemical formula: C7 H8
InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccccc1
ACDLabs 10.04c1ccccc1C
Name:TOLUENE
ChEMBL: CHEMBL9113
DrugBank: DB11558
ZINC: ZINC000000967534
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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