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BioLiP

PDB CCD ID: 7IQ
Number of entries in BioLiP: 2
Chemical formula: C14 H20 N4 O2
InChI: InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1
InChIKey: LQBRZKIUSVUXJP-OUAUKWLOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc3n(n2)C4CCCC4NC3=O
CACTVS 3.385C[CH]1COCCN1c2cc3n(n2)[CH]4CCC[CH]4NC3=O
ACDLabs 12.01O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C
Name:(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one
ChEMBL: CHEMBL5207217
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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