SEQ2FUN

BioLiP

PDB CCD ID: M9Z
Number of entries in BioLiP: 4
Chemical formula: C24 H28 N8 O4 S
InChI: InChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)
InChIKey: NGZWWWWROKKCNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)S(=O)(=O)c4ccccc4
CACTVS 3.385CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4
Name:~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
ChEMBL: CHEMBL5092488
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).