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BioLiP

PDB CCD ID: 4LV
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O2
InChI: InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
InChIKey: XNCRUNXWPDJHGV-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=Cc1ccccc1)C(=O)O
CACTVS 3.385C\C(=C/c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2C/C(=C\c1ccccc1)/C(=O)O
CACTVS 3.385CC(=Cc1ccccc1)C(O)=O
ACDLabs 12.01C/C(C(O)=O)=C\c1ccccc1
Name:(2E)-2-methyl-3-phenylprop-2-enoic acid
ChEMBL: CHEMBL3928021
ZINC: ZINC000004521699
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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