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BioLiP Library

PDB CCD ID: 8D1
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O
InChI: InChI=1S/C18H20N6O/c1-12-6-5-8-14(10-12)24-22-16(18(20)23-24)17(19)21-11-13-7-3-4-9-15(13)25-2/h3-10H,11H2,1-2H3,(H2,19,21)(H2,20,23)
InChIKey: UJHUYWLZLDBDSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
OpenEye OEToolkits 2.0.6Cc1cccc(c1)n2nc(c(n2)N)C(=N)NCc3ccccc3OC
OpenEye OEToolkits 2.0.6[H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3ccccc3OC
ACDLabs 12.01C(\NCc1c(OC)cccc1)(c3c(nn(c2cccc(C)c2)n3)N)=N
Name:5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
ZINC: ZINC000584905451
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)(download the PDF file).
  • 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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