BioLiP

PDB

BioLiP

PDB CCD ID:

E2U

Number of entries in BioLiP:

Chemical formula:

C20 H25 Cl N4 O

InChI:

InChI=1S/C20H25ClN4O/c21-16-1-2-19-18(13-16)25(17-3-8-23-14-20(17)26-19)11-6-15-4-9-24(10-5-15)12-7-22/h1-3,8,13-15H,4-7,9-12,22H2

InChIKey:

JTIZNTMOQMLDDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CCN
CACTVS 3.385	NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc24

Name:

2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine

ChEMBL:

CHEMBL5595879

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).