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BioLiP

PDB CCD ID: 537
Number of entries in BioLiP: 7
Chemical formula: C14 H8 N2 O
InChI: InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1c2ccccc2c3n[nH]c4cccc1c34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
ACDLabs 10.04O=C4c1cccc2c1c(nn2)c3ccccc34
Name:2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
ChEMBL: CHEMBL7064
DrugBank: DB01782
ZINC: ZINC000096298875
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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