BioLiP

PDB

BioLiP

PDB CCD ID:

K09

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N4

InChI:

InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-

InChIKey:

XBRDZHUUARVXDN-MTJSOVHGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CCc4[nH]nnn4
CACTVS 3.385	CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
CACTVS 3.385	CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
ACDLabs 12.01	Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
OpenEye OEToolkits 1.7.6	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CCc4[nH]nnn4

Name:

5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole

ChEMBL:

CHEMBL4520775

ZINC:

ZINC000098209061

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).