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BioLiP

PDB CCD ID: J62
Number of entries in BioLiP: 1
Chemical formula: C22 H24 F N3 O4 S
InChI: InChI=1S/C22H24FN3O4S/c1-12-3-6-15(7-4-12)31-22-21(29)19(20(28)18(11-27)30-22)26-10-17(24-25-26)14-5-8-16(23)13(2)9-14/h3-10,18-22,27-29H,11H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKey: YMMGKBVLXHTWGR-CTWRKMMKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)F)O
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1
Name:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBL: CHEMBL4072396
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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