SEQ2FUN

BioLiP

PDB CCD ID: OL9
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl F2 O4 S
InChI: InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+
InChIKey: XCGJIFAKUZNNOR-QCKZDCLWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)C2(CCC(CC2)CCC(=O)O)c3cc(ccc3F)F)Cl
CACTVS 3.385OC(=O)CC[C@@H]1CC[C@](CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3
CACTVS 3.385OC(=O)CC[CH]1CC[C](CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3
Name:MK-0752
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).