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BioLiP

PDB CCD ID: 6QH
Number of entries in BioLiP: 2
Chemical formula: C16 H16 Cl N5 O3
InChI: InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
InChIKey: RQFYFNAGNBUGFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
OpenEye OEToolkits 2.0.5COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3
Name:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
ChEMBL: CHEMBL5173945
ZINC: ZINC000203389509
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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