SEQ2FUN

BioLiP

PDB CCD ID: 4DN
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N7 O3 S
InChI: InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
InChIKey: XIWBNOAYPAXNEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
CACTVS 3.385OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
ACDLabs 12.01O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
Name:3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
ZINC: ZINC000139735573
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).