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BioLiP

PDB CCD ID: 4CU
Number of entries in BioLiP: 1
Chemical formula: C21 H22 O4
InChI: InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+
InChIKey: UZQZYUBWKWMBDW-DHZHZOJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)CC=C
CACTVS 3.385CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)CC=C
Name:(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
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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