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BioLiP

PDB CCD ID: WFX
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F2 N3 O5 S
InChI: InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)10-4-6-29-8-12(10)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)
InChIKey: LVHQJWJYCWGAMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)(F)F
ACDLabs 12.01O=C(O)C=1COCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5
Name:4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
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)(download the PDF file).
  • 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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