SEQ2FUN

BioLiP

PDB CCD ID: CBE
Number of entries in BioLiP: 37
Chemical formula: C12 H13 N O2 S
InChI: InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=C(SCCO1)C(=O)Nc2ccccc2
ACDLabs 10.04O=C(C=1SCCOC=1C)Nc2ccccc2
Name:2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE;
5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID;
CARBOXIN;
CBX
ChEMBL: CHEMBL1231667
DrugBank: DB04657
ZINC: ZINC000000043478
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).