SEQ2FUN

BioLiP

PDB CCD ID: WYX
Number of entries in BioLiP: 4
Chemical formula: C21 H24 N8 O
InChI: InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKey: LKOFXMLMYKWELM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCNCC5)ncc13
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C
Name:5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL: CHEMBL5303523
ZINC: ZINC000219417128
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).