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BioLiP

PDB CCD ID: UI2
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N5
InChI: InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N
CACTVS 3.341NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1
ACDLabs 10.04n1cccnc1Nc2cccc3c2cc(C(=[N@H])N)cc3
Name:8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
ChEMBL: CHEMBL103043
DrugBank: DB04059
ZINC: ZINC000005933825
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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