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BioLiP

PDB CCD ID: LKB
Number of entries in BioLiP: 2
Chemical formula: C20 H13 N5 O
InChI: InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4
OpenEye OEToolkits 2.0.5c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N
Name:~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
ChEMBL: CHEMBL516312
ZINC: ZINC000040847911
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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