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BioLiP

PDB CCD ID: B2L
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O
InChI: InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
InChIKey: RUGFWNOTXBMCJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(n1)N)c2ccc3c4c2cccc4COC3
CACTVS 3.370Cc1cc(nc(N)n1)c2ccc3COCc4cccc2c34
Name:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
ChEMBL: CHEMBL1834093
ZINC: ZINC000072126940
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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