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BioLiP

PDB CCD ID: RJG
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N2 O
InChI: InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1
InChIKey: JTERCRHEKKZOFH-MEWXFMAXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25
ACDLabs 12.01N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN3C4C2CC(=O)C35CNCC5C4
CACTVS 3.385O=C1C[CH]2[CH]3C[CH]4CNC[C]14[N]3Cc5ccccc25
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C[N@]3[C@H]4[C@@H]2CC(=O)[C@@]35CNC[C@H]5C4
Name:(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-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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