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BioLiP

PDB CCD ID: NL1
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N5 O2
InChI: InChI=1S/C15H19N5O2/c16-14(22)11-7-10-3-6-20(15(10)18-8-11)9-13(21)19-12-1-4-17-5-2-12/h3,6-8,12,17H,1-2,4-5,9H2,(H2,16,22)(H,19,21)
InChIKey: HSAVAVFDIYQNAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1
OpenEye OEToolkits 2.0.7c1cn(c2c1cc(cn2)C(=O)N)CC(=O)NC3CCNCC3
Name:1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
ChEMBL: CHEMBL5266578
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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