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BioLiP

PDB CCD ID: KSF
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl N4
InChI: InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
InChIKey: NNBICZMPIJMWGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4
ACDLabs 10.04Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl
Name:N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
ChEMBL: CHEMBL462228
DrugBank: DB08055
ZINC: ZINC000039033939
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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