SEQ2FUN

BioLiP

PDB CCD ID: A1EB7
Number of entries in BioLiP: 3
Chemical formula: C22 H24 Cl N5 O
InChI: InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-
InChIKey: GMPZPHGHNDMRKL-RZDIXWSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1Cc2nnc([CH]3CC[CH](CC3)Oc4ccccn4)n2c5ccc(Cl)cc5C1
CACTVS 3.385CN1Cc2nnc([C@@H]3CC[C@H](CC3)Oc4ccccn4)n2c5ccc(Cl)cc5C1
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2-n3c(nnc3C4CCC(CC4)Oc5ccccn5)C1)Cl
Name:Balovaptan;
8-chloranyl-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
ChEMBL: CHEMBL4297183
DrugBank: DB14823
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).