SEQ2FUN

BioLiP

PDB CCD ID: 5QW
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O3 S
InChI: InChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKey: MNYMDWGPOVDYSU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
CACTVS 3.385C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
OpenEye OEToolkits 2.0.4CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3
OpenEye OEToolkits 2.0.4C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3
Name:~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
ZINC: ZINC000029957584
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).