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BioLiP

PDB CCD ID: NLL
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c17-8-11-1-3-12(4-2-11)10-20-6-5-13-7-14(15(18)21)9-19-16(13)20/h1-7,9H,8,10,17H2,(H2,18,21)
InChIKey: MIOHMKDSCXKJEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)Cn2ccc3c2ncc(c3)C(=O)N
CACTVS 3.385NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1
Name:1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
ChEMBL: CHEMBL5281871
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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