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BioLiP

PDB CCD ID: 7CE
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N4 O2
InChI: InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21)
InChIKey: OYEYZLGQJNQHMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4
OpenEye OEToolkits 1.9.2COc1ccccc1Nc2cc3c(cc([nH]3)c4cnco4)cn2
CACTVS 3.385COc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4
Name:N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBL: CHEMBL3109962
ZINC: ZINC000095921340
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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