SEQ2FUN

BioLiP

PDB CCD ID: RQW
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O4 S2
InChI: InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1
InChIKey: CVICEWHMKVUYQU-HBGVWJBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
CACTVS 3.385COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 2.0.7COCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5
OpenEye OEToolkits 2.0.7COC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5
Name:(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).