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BioLiP

PDB CCD ID: WVA
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F4 N4 O
InChI: InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
InChIKey: JOPCJJSYRPUEDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F
ACDLabs 12.01C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
CACTVS 3.385NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1
Name:1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
Sisunatovir
ChEMBL: CHEMBL4297497
DrugBank: DB15674
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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