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BioLiP Library

PDB CCD ID: A1ABM
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O2
InChI: InChI=1S/C14H16N2O2/c1-9-2-3-12-11(6-9)14-10(8-18-12)7-16-13(17)4-5-15(14)16/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-,14-/m0/s1
InChIKey: HJFKKRPETMIKDW-HZMBPMFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO2
CACTVS 3.385Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2
ACDLabs 12.01Cc1cc2C3N4CCC(=O)N4CC3COc2cc1
CACTVS 3.385Cc1ccc2OC[C@@H]3CN4N(CCC4=O)[C@@H]3c2c1
Name:(6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
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)(download the PDF file).
  • 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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