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BioLiP Library

PDB CCD ID: CZX
Number of entries in BioLiP: 4
Chemical formula: C13 H16 N2
InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](c1c[nH]cn1)c2cccc(C)c2C
CACTVS 3.385C[CH](c1c[nH]cn1)c2cccc(C)c2C
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)[C@H](C)c2c[nH]cn2
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)C(C)c2c[nH]cn2
Name:4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
ChEMBL: CHEMBL778
DrugBank: DB00633
ZINC: ZINC000004632106
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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