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BioLiP

PDB CCD ID: 5FB
Number of entries in BioLiP: 1
Chemical formula: C19 H13 F3 N2 O4 S
InChI: InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1
InChIKey: IOTPZQVXYNGZSS-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O
OpenEye OEToolkits 1.7.0COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)C[C@@H]3C(=O)NC(=O)S3
CACTVS 3.352COc1cc(C[CH]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N
OpenEye OEToolkits 1.7.0COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C(=O)NC(=O)S3
CACTVS 3.352COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N
Name:4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
ZINC: ZINC000058650239
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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