SEQ2FUN

BioLiP

PDB CCD ID: N0P
Number of entries in BioLiP: 2
Chemical formula: C26 H31 Cl N2 O5 S
InChI: InChI=1S/C26H31ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1
InChIKey: QBWGEQPNKKSGAL-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2c(CC[C]23COc4ccc5cc4[N](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
ACDLabs 12.01c5c(Cl)cc4CCC2(COc1ccc3cc1N(C2)CCCCCCOCCS(=O)(NC3=O)=O)c4c5
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3CC4(CCc5c4ccc(c5)Cl)CO2
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2
CACTVS 3.385Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
Name:(4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione
ChEMBL: CHEMBL5193416
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).