BioLiP

PDB

BioLiP

PDB CCD ID:

35E

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O2

InChI:

InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2

InChIKey:

VIXNRMUNIQTMQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
CACTVS 3.385	OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
ACDLabs 12.01	n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO

Name:

[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol

ChEMBL:

CHEMBL2180767

ZINC:

ZINC000095573846

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).