SEQ2FUN

BioLiP

PDB CCD ID: 9ML
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N O3 S
InChI: InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1
InChIKey: RINDEJMEOMKHPC-CLJLJLNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Name:2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
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).