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BioLiP

PDB CCD ID: 6YS
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F2 N O5 S
InChI: InChI=1S/C15H15F2NO5S/c16-7-2-1-5(3-8(7)17)24-4-6-12(19)9-10(13(20)21)11(9)15(6,18)14(22)23/h1-3,6,9-12,19H,4,18H2,(H,20,21)(H,22,23)/t6-,9+,10+,11+,12-,15+/m1/s1
InChIKey: PVCLSZDVATUGHR-XJDZXMJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1SC[C@@H]2[C@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)F)F
CACTVS 3.385N[C@]1([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5c1cc(c(cc1SCC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)F)F
CACTVS 3.385N[C]1([CH](CSc2ccc(F)c(F)c2)[CH](O)[CH]3[CH]([CH]13)C(O)=O)C(O)=O
Name:(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
ChEMBL: CHEMBL4802733
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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