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BioLiP

PDB CCD ID: 3JP
Number of entries in BioLiP: 1
Chemical formula: C26 H32 Cl2 N2 O6 S
InChI: InChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22+,23-/m0/s1
InChIKey: SOAFFLJOXUCIRE-IMRHEYAYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC
OpenEye OEToolkits 1.9.2CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC
CACTVS 3.385CC[CH]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
ACDLabs 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)CC)CCOc4ccc(OC)c(OC)c4
CACTVS 3.385CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
Name:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
ZINC: ZINC000219223403
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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