SEQ2FUN

BioLiP

PDB CCD ID: MBK
Number of entries in BioLiP: 4
Chemical formula: C22 H26 Br N5 O4 S
InChI: InChI=1S/C22H26BrN5O4S/c1-27(33(31,32)18-7-3-2-4-8-18)19-20(25-14-6-5-13-24)28(22(30)26-21(19)29)15-16-9-11-17(23)12-10-16/h2-4,7-12,25H,5-6,13-15,24H2,1H3,(H,26,29,30)
InChIKey: IAVMPVZGAIJJDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)NCCCCN)S(=O)(=O)c3ccccc3
CACTVS 3.385CN(C1=C(NCCCCN)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
Name:~{N}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
ChEMBL: CHEMBL5093719
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).