SEQ2FUN

BioLiP

PDB CCD ID: CRD
Number of entries in BioLiP: 11
Chemical formula: C4 H6 O
InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C\C=C\C=O
ACDLabs 10.04O=C/C=C/C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC=CC=O
Name:(2E)-BUT-2-ENAL;
CROTONALDEHYDE
ChEMBL: CHEMBL1086445
DrugBank: DB04381
ZINC: ZINC000001686876
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).