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BioLiP

PDB CCD ID: 9EC
Number of entries in BioLiP: 2
Chemical formula: C20 H22 F N2 O3 S
InChI: InChI=1S/C20H21FN2O3S/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12-,15-,16+,18-,19+
InChIKey: YBYUWXNCRPKGOH-ADYDWEGLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[N+]1(C2CC(CC1C3C2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C
ACDLabs 12.01c1(cc(ccc1NC(=O)OC2CC3C4C(C(C2)[N+]3(C)C)O4)F)c5cccs5
OpenEye OEToolkits 2.0.6C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C
CACTVS 3.385C[N+]1(C)[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)Nc4ccc(F)cc4c5sccc5
CACTVS 3.385C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5
Name:(1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
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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