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BioLiP

PDB CCD ID: 4SD
Number of entries in BioLiP: 8
Chemical formula: C5 H6 N2 O
InChI: InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
InChIKey: NMFITULDMUZCQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(C#N)C(CC#N)O
ACDLabs 12.01C(CC#N)(CC#N)O
CACTVS 3.385OC(CC#N)CC#N
Name:3-hydroxypentanedinitrile
ZINC: ZINC000001618010
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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