SEQ2FUN

BioLiP

PDB CCD ID: TQJ
Number of entries in BioLiP: 1
Chemical formula: C19 H25 Br N6 O4 S
InChI: InChI=1S/C19H25BrN6O4S/c20-16-5-6-19(23-13-16)24-9-11-25(12-10-24)31(29,30)14-17(26(28)15-27)3-1-4-18-21-7-2-8-22-18/h2,5-8,13,15,17,28H,1,3-4,9-12,14H2/t17-/m0/s1
InChIKey: KOKUKBSLFSEGAT-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
CACTVS 3.352ON(C=O)[CH](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
OpenEye OEToolkits 1.6.1c1cnc(nc1)CCCC(CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O
OpenEye OEToolkits 1.6.1c1cnc(nc1)CCC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O
Name:N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE
ChEMBL: CHEMBL1738911
ZINC: ZINC000038456860
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).