BioLiP

PDB

BioLiP

PDB CCD ID:

QMT

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O2

InChI:

InChI=1S/C21H22N4O2/c22-21-19(13-18(23-24-21)17-10-4-5-11-20(17)26)25-12-6-9-16(14-25)27-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,26H,6,9,12,14H2,(H2,22,24)/t16-/m1/s1

InChIKey:

JOLHNCATQIAQLA-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc4O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)O[C@@H]2CCCN(C2)c3cc(nnc3N)c4ccccc4O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OC2CCCN(C2)c3cc(nnc3N)c4ccccc4O
CACTVS 3.385	Nc1nnc(cc1N2CCC[C@H](C2)Oc3ccccc3)c4ccccc4O

Name:

2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol;
MW278

ChEMBL:

CHEMBL4753080

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).