BioLiP

PDB

BioLiP

PDB CCD ID:

Q7Q

Number of entries in BioLiP:

Chemical formula:

C22 H28 N6 O4

InChI:

InChI=1S/C22H28N6O4/c1-28-7-3-6-23-11-15-12-24-21-20(15)22(26-14-25-21)27-16-4-5-17(31-9-8-30-2)18(10-16)32-13-19(28)29/h4-5,10,12,14,23H,3,6-9,11,13H2,1-2H3,(H2,24,25,26,27)

InChIKey:

MPVLMOBPNHBSRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OCC1=O)OCCOC
CACTVS 3.385	COCCOc1ccc2Nc3ncnc4[nH]cc(CNCCCN(C)C(=O)COc1c2)c34

Name:

6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one

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).