BioLiP

PDB

BioLiP

PDB CCD ID:

X27

Number of entries in BioLiP:

Chemical formula:

C27 H33 N7 O2

InChI:

InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)

InChIKey:

OIBWIGLECGTHPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
CACTVS 3.385	COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5
ACDLabs 12.01	O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C

Name:

2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-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).