BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETE

Number of entries in BioLiP:

Chemical formula:

C23 H30 F2 N4 O2

InChI:

InChI=1S/C23H30F2N4O2/c1-2-3-11-23(16-8-5-4-6-9-16)14-15-13-17(20(24)21(25)19(15)22(23)30)31-12-7-10-18-26-28-29-27-18/h13,16H,2-12,14H2,1H3,(H,26,27,28,29)/t23-/m0/s1

InChIKey:

DZJNIVKWDLDGEH-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4
OpenEye OEToolkits 2.0.7	CCCC[C@]1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4
CACTVS 3.385	CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4
CACTVS 3.385	CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4

Name:

(2S)-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1H-1,2,3,4-tetrazol-5-yl)propoxy]-3H-inden-1-one

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).