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BioLiP

PDB CCD ID: A1H0U
Number of entries in BioLiP: 3
Chemical formula: C12 H15 N5 O
InChI: InChI=1S/C12H15N5O/c1-12(2)16-10(13)15-11-14-8-5-4-7(18-3)6-9(8)17(11)12/h4-6H,1-3H3,(H3,13,14,15,16)
InChIKey: PUAPHYUVJNSWOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C
CACTVS 3.385COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N
Name:7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
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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