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BioLiP

PDB CCD ID: W27
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O
InChI: InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1
InChIKey: VZERDZVLLIAWDV-SKDRFNHKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1[CH]2CC[CH]1c3cccnc3C2
OpenEye OEToolkits 2.0.7CC(=O)N1C2CCC1c3cccnc3C2
ACDLabs 12.01n1cccc2c1CC3CCC2N3C(=O)C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2
Name:1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-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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