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BioLiP

PDB CCD ID: YXU
Number of entries in BioLiP: 3
Chemical formula: C8 H8 N2 O
InChI: InChI=1S/C8H8N2O/c1-11-8-3-2-6-7(10-8)4-5-9-6/h2-5,9H,1H3
InChIKey: WTIFEVSWZUSXQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(n1)cc[nH]2
CACTVS 3.385COc1ccc2[nH]ccc2n1
ACDLabs 12.01COc1ccc2[NH]ccc2n1
Name:5-methoxy-1H-pyrrolo[3,2-b]pyridine
ZINC: ZINC000008700518
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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