SEQ2FUN

BioLiP

PDB CCD ID: WE9
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N4 O
InChI: InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey: OGUCZBIQSYYWEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]
ACDLabs 12.01Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
CACTVS 3.385C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Name:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
ChEMBL: CHEMBL1688
ZINC: ZINC000022055066
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).