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BioLiP Library

PDB CCD ID: 9A7
Number of entries in BioLiP: 3
Chemical formula: C4 H8 O
InChI: InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
InChIKey: WCASXYBKJHWFMY-NSCUHMNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC=CCO
CACTVS 3.385C\C=C\CO
ACDLabs 12.01OC[C@H]=[C@H]C
OpenEye OEToolkits 2.0.6C/C=C/CO
Name:(2E)-but-2-en-1-ol
ChEMBL: CHEMBL118459
ZINC: ZINC000001758744
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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