SEQ2FUN

BioLiP

PDB CCD ID: QCM
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O4
InChI: InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO
CACTVS 3.385CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
ACDLabs 12.01C(c3ccc(NC(OCc1ccc2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O
Name:Givinostat;
{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
ChEMBL: CHEMBL1213492
DrugBank: DB12645
ZINC: ZINC000003820616
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).