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BioLiP

PDB CCD ID: TIQ
Number of entries in BioLiP: 4
Chemical formula: C23 H28 F2 N6 O4 S
InChI: InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1
OpenEye OEToolkits 1.7.6CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)O)OCCO)NC4CC4c5ccc(c(c5)F)F
OpenEye OEToolkits 1.7.6CCCSc1nc(c2c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F
CACTVS 3.385CCCSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn([CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1
Name:Ticagrelor
ChEMBL: CHEMBL398435
DrugBank: DB08816
ZINC: ZINC000028957444
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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