SEQ2FUN

BioLiP

PDB CCD ID: 8FK
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N2 O3 S
InChI: InChI=1S/C19H18N2O3S/c1-21-14-9-8-12(20-18(22)15-6-4-10-24-15)11-17(14)25-16-7-3-2-5-13(16)19(21)23/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,22)/t15-/m0/s1
InChIKey: DOZUHRRHXYFZFW-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)ccc13
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)C4CCCO4
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[C@@H]4CCCO4
CACTVS 3.385CN1C(=O)c2ccccc2Sc3cc(NC(=O)[C@@H]4CCCO4)ccc13
Name:(2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide
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).