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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 3RI
Number of entries in BioLiP: 2
Chemical formula: C8 H17 N O5
InChI: InChI=1S/C8H17NO5/c10-2-1-9-3-5(11)7(13)8(14)6(12)4-9/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKey: VWGJHYNWDXVPIU-RULNZFCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H](CN1CCO)O)O)O)O
CACTVS 3.370OCCN1C[CH](O)[CH](O)[CH](O)[CH](O)C1
ACDLabs 12.01OC1CN(CCO)CC(O)C(O)C1O
CACTVS 3.370OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
OpenEye OEToolkits 1.7.0C1C(C(C(C(CN1CCO)O)O)O)O
Name:(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
ZINC: ZINC000039039661

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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