BioLiP

PDB

BioLiP

PDB CCD ID:

Q8T

Number of entries in BioLiP:

Chemical formula:

C25 H34 N8 O2

InChI:

InChI=1S/C25H34N8O2/c1-30-9-11-33(12-10-30)20-6-5-19-13-21(20)35-16-22(34)32(3)8-4-7-31(2)15-18-14-26-24-23(18)25(29-19)28-17-27-24/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H2,26,27,28,29)

InChIKey:

SOJXCMRVYOLJEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C

Name:

11,15-dimethyl-6-(4-methylpiperazin-1-yl)-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).