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BioLiP

PDB CCD ID: RS7
Number of entries in BioLiP: 2
Chemical formula: C17 H20 O2
InChI: InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
InChIKey: KRDSGPLHVQJFLM-BUHFOSPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC#Cc1ccccc1C=CC(=O)O
CACTVS 3.341CCCCCCC#Cc1ccccc1C=CC(O)=O
CACTVS 3.341CCCCCCC#Cc1ccccc1/C=C/C(O)=O
ACDLabs 10.04O=C(O)\C=C\c1ccccc1C#CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC#Cc1ccccc1\C=C\C(=O)O
Name:(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
DrugBank: DB08492
ZINC: ZINC000016052338
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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