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BioLiP

PDB CCD ID: RGD
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N O4
InChI: InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1
InChIKey: LOAFEZNLOIOHIT-SGMGOOAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO
OpenEye OEToolkits 2.0.6C1CC(C1)C(=O)N2CC3CC(OC3(C2)CCO)CO
CACTVS 3.385OCC[C]12CN(C[CH]1C[CH](CO)O2)C(=O)C3CCC3
CACTVS 3.385OCC[C@@]12CN(C[C@@H]1C[C@@H](CO)O2)C(=O)C3CCC3
OpenEye OEToolkits 2.0.6C1CC(C1)C(=O)N2C[C@@H]3C[C@H](O[C@@]3(C2)CCO)CO
Name:cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-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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