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BioLiP

PDB CCD ID: 88W
Number of entries in BioLiP: 4
Chemical formula: C14 H18 N4 O2 S
InChI: InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKey: FBTWWPKAGBUCIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
OpenEye OEToolkits 1.9.2CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C
ACDLabs 12.01O=C(NCC)NCCC(=O)Nc1ccc2nc(sc2c1)C
Name:N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide;
3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-
ChEMBL: CHEMBL2059006
ZINC: ZINC000084726902
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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