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BioLiP

PDB CCD ID: WG6
Number of entries in BioLiP: 2
Chemical formula: C22 H29 F N3 O9 P
InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3ccccc3
CACTVS 3.385CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3ccccc3
CACTVS 3.385CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)Oc3ccccc3
ACDLabs 12.01CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)C1O
Name:Sofosbuvir
ChEMBL: CHEMBL1259059
DrugBank: DB08934
ZINC: ZINC000100074252
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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