BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETD

Number of entries in BioLiP:

Chemical formula:

C22 H28 Cl2 N4 O2

InChI:

InChI=1S/C22H28Cl2N4O2/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(19(23)20(24)18(14)21(22)29)30-11-6-9-17-25-27-28-26-17/h12,15H,2-11,13H2,1H3,(H,25,26,27,28)/t22-/m0/s1

InChIKey:

ZGKIUQSJMFBDGB-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4
OpenEye OEToolkits 2.0.7	CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4
CACTVS 3.385	CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4
OpenEye OEToolkits 2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4

Name:

(2S)-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-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).