SEQ2FUN

BioLiP

PDB CCD ID: 72Q
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F3 N O4 S
InChI: InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
InChIKey: LOMMPXLFBTZENJ-ZACQAIPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(c2c1C(C(C2F)F)O)Oc3cc(cc(c3)F)C#N
ACDLabs 12.01N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H]([C@@H]2F)F)O)Oc3cc(cc(c3)F)C#N
CACTVS 3.385C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[CH](F)[CH](F)[CH](O)c13
Name:3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile;
Belzutifan
ChEMBL: CHEMBL4585668
DrugBank: DB15463
ZINC: ZINC000584905085
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).