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BioLiP

PDB CCD ID: 384
Number of entries in BioLiP: 1
Chemical formula: C20 H28 Cl2 N2 O6 S
InChI: InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
InChIKey: NVEGGBQTNWZDFS-QYZOEREBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.9.2COCCN1CC(C2CCCC(C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC
CACTVS 3.385COCCO[CH]1CN(CCOC)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.9.2COCCN1C[C@@H]([C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC
ACDLabs 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC
Name:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
ZINC: ZINC000212414848
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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