SEQ2FUN

BioLiP

PDB CCD ID: RSB
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N4 O4 S2
InChI: InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1
InChIKey: KWBWMGZANKQLDI-DVRVPYBTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 2.0.7CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC
CACTVS 3.385COC[C@H]1CN([C@@H](C)c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4
Name:(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-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).