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BioLiP Library

PDB CCD ID: 9KF
Number of entries in BioLiP: 2
Chemical formula: C18 H18 O3
InChI: InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKey: CQSMNXCTDMLMLM-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
CACTVS 3.385CCOC(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2
Name:ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
ZINC: ZINC000034003604
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)(download the PDF file).
  • 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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