BioLiP

PDB

BioLiP

PDB CCD ID:

R7P

Number of entries in BioLiP:

Chemical formula:

C25 H29 N7 O2

InChI:

InChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+

InChIKey:

YEUMCRKFUPOKOM-IYBDPMFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5C[C@H](N[C@H](C5)C)C
CACTVS 3.385	COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C)N[C@H](C)C5
OpenEye OEToolkits 2.0.7	Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5CC(NC(C5)C)C
CACTVS 3.385	COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[CH](C)N[CH](C)C5
ACDLabs 12.01	COc1cc(ccc1Nc4ncc3NC(=O)Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5

Name:

2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one

ChEMBL:

CHEMBL4792672

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).