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BioLiP

PDB CCD ID: 3XL
Number of entries in BioLiP: 1
Chemical formula: C17 H10 N4 O
InChI: InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21)
InChIKey: NMTUQTHXOJLRMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O
CACTVS 3.385Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N
ACDLabs 12.01N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4
Name:3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
ChEMBL: CHEMBL3582189
ZINC: ZINC000139458723
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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