SEQ2FUN

BioLiP

PDB CCD ID: ALW
Number of entries in BioLiP: 0
Chemical formula: C12 H15 N3 O3 S
InChI: InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1
InChIKey: VXTGHWHFYNYFFV-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(c2ccc1c(nc(n1)NC(=O)OC)c2)CCC
CACTVS 3.341CCC[S](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
OpenEye OEToolkits 1.5.0CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
CACTVS 3.341CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Name:METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE;
ALBENDAZOLE SULPHOXIDE
ZINC: ZINC000004095934
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).