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BioLiP

PDB CCD ID: CT0
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N3 O2 S
InChI: InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
InChIKey: BJHPYHUDDCVBNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)NC1CCCC1)Nc2nccs2
CACTVS 3.341O=C(NC1CCCC1)C(=O)Nc2sccn2
OpenEye OEToolkits 1.5.0c1csc(n1)NC(=O)C(=O)NC2CCCC2
Name:N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
ChEMBL: CHEMBL1092824
DrugBank: DB07591
ZINC: ZINC000002912211
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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