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BioLiP

PDB CCD ID: 2WF
Number of entries in BioLiP: 2
Chemical formula: C18 H15 N3 O
InChI: InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)
InChIKey: PGKFRHOTYGEBDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4
CACTVS 3.385O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
ACDLabs 12.01O=C(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4
Name:N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
ChEMBL: CHEMBL3410100
ZINC: ZINC000230838457
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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