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BioLiP

PDB CCD ID: 4H9
Number of entries in BioLiP: 1
Chemical formula: C10 H10 N4 O2
InChI: InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)
InChIKey: MDFWUVGMSOBSKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C(=O)n2ncnc2N
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(=O)n2c(ncn2)N
ACDLabs 12.01c2cc(C(n1ncnc1N)=O)ccc2OC
Name:(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone
ZINC: ZINC000238352242
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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