SEQ2FUN

BioLiP

PDB CCD ID: 3P5
Number of entries in BioLiP: 3
Chemical formula: C22 H26 Br N O4 S
InChI: InChI=1S/C22H26BrNO4S/c23-19-10-14(4-7-21(19)25)8-18-12-29(27,28)13-20(22(18)26)24-11-15-2-1-3-17(9-15)16-5-6-16/h1-4,7,9-10,16,18,20,22,24-26H,5-6,8,11-13H2/t18-,20+,22+/m1/s1
InChIKey: NDEIDRFQAYLHLT-CBQOVEMMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C2CC2)CN[C@H]3CS(=O)(=O)C[C@H]([C@@H]3O)Cc4ccc(c(c4)Br)O
CACTVS 3.370O[CH]1[CH](Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[CH]1NCc3cccc(c3)C4CC4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C2CC2)CNC3CS(=O)(=O)CC(C3O)Cc4ccc(c(c4)Br)O
ACDLabs 12.01O=S3(=O)CC(C(O)C(NCc1cccc(c1)C2CC2)C3)Cc4ccc(O)c(Br)c4
CACTVS 3.370O[C@H]1[C@H](Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[C@@H]1NCc3cccc(c3)C4CC4
Name:(3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
ChEMBL: CHEMBL1614769
ZINC: ZINC000064490881
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).