SEQ2FUN

BioLiP

PDB CCD ID: 6BL
Number of entries in BioLiP: 2
Chemical formula: C11 H8 N2 O2
InChI: InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
InChIKey: UNIATRJVNFDJDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc3c2c1c(cccc1)C(=O)Oc2nn3
CACTVS 3.385Cc1n[nH]c2OC(=O)c3ccccc3c12
OpenEye OEToolkits 2.0.4Cc1c-2c([nH]n1)OC(=O)c3c2cccc3
Name:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
ChEMBL: CHEMBL3936967
ZINC: ZINC000005478874
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).