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BioLiP Library

PDB CCD ID: 9HF
Number of entries in BioLiP: 9
Chemical formula: C22 H25 N3 O2
InChI: InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.385Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C
Name:1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid;
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid
ChEMBL: CHEMBL2146901
ZINC: ZINC000095562016
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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