BioLiP

PDB

BioLiP

PDB CCD ID:

I4M

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O3

InChI:

InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3

InChIKey:

WTBWDBYLOIJUON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
OpenEye OEToolkits 2.0.7	CN1CCCCN2c3ccncc3Oc4c2cc(cc4)OCCOCC1

Name:

8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene

ChEMBL:

CHEMBL5204548

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).