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BioLiP

PDB CCD ID: RHJ
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N O4
InChI: InChI=1S/C14H21NO4/c16-11-5-10-4-9-6-15(13(18)8-2-1-3-8)7-14(9,19-10)12(11)17/h8-12,16-17H,1-7H2/t9-,10-,11?,12?,14+/m0/s1
InChIKey: BYVLFJJVWOHEND-JCCXBDGPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(C1)C(=O)N2CC3CC4CC(C(C3(C2)O4)O)O
CACTVS 3.385O[C@@H]1C[C@@H]2C[C@H]3CN(C[C@]3(O2)[C@@H]1O)C(=O)C4CCC4
CACTVS 3.385O[CH]1C[CH]2C[CH]3CN(C[C]3(O2)[CH]1O)C(=O)C4CCC4
ACDLabs 12.01O=C(N1CC2CC3CC(O)C(O)C2(C1)O3)C1CCC1
OpenEye OEToolkits 2.0.7C1CC(C1)C(=O)N2C[C@@H]3C[C@H]4CC(C([C@]3(C2)O4)O)O
Name:cyclobutyl[(3aS,4R,5R,7S,8aS)-4,5-dihydroxyhexahydro-1H-3a,7-epoxycyclohepta[c]pyrrol-2(3H)-yl]methanone
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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