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BioLiP

PDB CCD ID: MFR
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N5 O
InChI: InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccnc2c1c(c[nH]2)c3ccnc(n3)N
CACTVS 3.341COc1ccnc2[nH]cc(c3ccnc(N)n3)c12
ACDLabs 10.04n1ccc(OC)c2c1ncc2c3nc(ncc3)N
Name:4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
ChEMBL: CHEMBL270686
DrugBank: DB08178
ZINC: ZINC000016052675
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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