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BioLiP

PDB CCD ID: 0SY
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N3 O
InChI: InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1cc(nc1CCN2)c3ccncc3
CACTVS 3.370O=C1NCCc2[nH]c(cc12)c3ccncc3
OpenEye OEToolkits 1.7.6c1cnccc1c2cc3c([nH]2)CCNC3=O
Name:2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL225519
DrugBank: DB17043
ZINC: ZINC000016052718
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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