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BioLiP

PDB CCD ID: UI1
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N7 O
InChI: InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN
CACTVS 3.385NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1
ACDLabs 12.01NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
ChEMBL: CHEMBL104166
DrugBank: DB03082
ZINC: ZINC000005940890
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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