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BioLiP

PDB CCD ID: 3X1
Number of entries in BioLiP: 2
Chemical formula: C12 H22 O2
InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
InChIKey: PAWGRNGPMLVJQH-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCC/C=C/C(=O)O
CACTVS 3.385CCCCCCCCCC=CC(O)=O
OpenEye OEToolkits 1.9.2CCCCCCCCCC=CC(=O)O
ACDLabs 12.01O=C(O)/C=C/CCCCCCCCC
CACTVS 3.385CCCCCCCCC/C=C/C(O)=O
Name:(2E)-dodec-2-enoic acid
ChEMBL: CHEMBL4281333
ZINC: ZINC000001689827
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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