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BioLiP

PDB CCD ID: HPJ
Number of entries in BioLiP: 4
Chemical formula: C22 H21 N3 O3
InChI: InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
InChIKey: MIWLVFZOCHMICD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4ccccc4
OpenEye OEToolkits 1.7.6COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4
ACDLabs 12.01O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
Name:1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
ChEMBL: CHEMBL2203964
ZINC: ZINC000095560335
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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