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BioLiP

PDB CCD ID: 4T9
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N5 O2
InChI: InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
InChIKey: UIEXDKQSWATHMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)C
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2
CACTVS 3.385COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC
Name:N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBL: CHEMBL3109932
ZINC: ZINC000095921332
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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