BioLiP

PDB

BioLiP

PDB CCD ID:

A1AV4

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl N5 O

InChI:

InChI=1S/C19H22ClN5O/c1-23-10-15(9-21-23)25-19-7-17(18(20)6-14(19)8-22-25)13-2-4-24(5-3-13)16-11-26-12-16/h6-10,13,16H,2-5,11-12H2,1H3/p+1

InChIKey:

QNTMOHJVKJNXDF-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
ACDLabs 12.01	Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)C1CC[NH+](CC1)C1COC1
CACTVS 3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5

Name:

(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium

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).