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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: 0E1
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O2
InChI: InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKey: GVUFLWNXLIHNNK-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1
ACDLabs 12.01N#Cc1cc2c(nc1O)CC(OC2)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1
CACTVS 3.370CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N
CACTVS 3.370CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N
Name:(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
ZINC: ZINC000009007567

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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