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BioLiP

PDB CCD ID: QGI
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N4 O2
InChI: InChI=1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)
InChIKey: ARBRHWRTXPWZGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)c1C
CACTVS 3.385Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C)C)C(=O)N)N)C)O
Name:(1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
ChEMBL: CHEMBL5199076
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)(download the PDF file).
  • 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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