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BioLiP

PDB CCD ID: C9Q
Number of entries in BioLiP: 2
Chemical formula: C16 H14 Cl N3 O
InChI: InChI=1S/C16H14ClN3O/c1-2-18-16(21)14-9-13-12(6-7-19-15(13)20-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,21)(H,19,20)
InChIKey: AWWOSFPXOHAONT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.6CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl
Name:4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
ChEMBL: CHEMBL4104130
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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