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BioLiP

PDB CCD ID: JQD
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O3
InChI: InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14-/m1/s1
InChIKey: RYDULTLYDAYDHF-YMTOWFKASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O
ACDLabs 12.01C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3
CACTVS 3.385COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O
Name:(6aS,12aR)-3-methoxy-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).
  • 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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