BioLiP

PDB

BioLiP

PDB CCD ID:

9HF

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.385	Cc1cc2c(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, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).