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BioLiP

PDB CCD ID: VVS
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N4 O
InChI: InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKey: PCIJWPBOCDNTJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)Cn3ccnc3
ACDLabs 12.01n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)CC(C)(C)C)Cn3ccnc3
CACTVS 3.385CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
Name:2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
ChEMBL: CHEMBL4208002
ZINC: ZINC000210526771
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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