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BioLiP

PDB CCD ID: 3JR
Number of entries in BioLiP: 2
Chemical formula: C26 H32 Cl2 N2 O8 S
InChI: InChI=1S/C26H32Cl2N2O8S/c1-36-24-7-6-18(13-25(24)37-2)38-9-8-29-14-20(23(32)15-31)21-4-3-5-22(26(29)33)30(21)39(34,35)19-11-16(27)10-17(28)12-19/h6-7,10-13,20-23,31-32H,3-5,8-9,14-15H2,1-2H3/t20-,21+,22-,23+/m0/s1
InChIKey: JKYLGBPUGDRSCP-GSPCLOLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)[C@@H](CO)O
CACTVS 3.385COc1ccc(OCCN2C[CH]([CH](O)CO)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
CACTVS 3.385COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)C(CO)O
Name:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
ZINC: ZINC000219223310
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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