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BioLiP

PDB CCD ID: QO1
Number of entries in BioLiP: 1
Chemical formula: C34 H35 F N2 O11 S
InChI: InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
InChIKey: DWURZHBEXYXPMW-WHTAKPIKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F
CACTVS 3.385C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4
CACTVS 3.385C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)cc3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)cc4
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCC#Cc1ccc(cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H](c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
Name:4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
ChEMBL: CHEMBL1908941
ZINC: ZINC000049722543
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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