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BioLiP

PDB CCD ID: WJ1
Number of entries in BioLiP: 2
Chemical formula: C9 H9 Cl O2
InChI: InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
InChIKey: LIDRHDRWTSPELB-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)Cl
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)O)Cl
CACTVS 3.370OC(=O)[CH](Cl)Cc1ccccc1
CACTVS 3.370OC(=O)[C@@H](Cl)Cc1ccccc1
Name:(S)-2-chloro-3-phenylpropanoic acid
ZINC: ZINC000001594385
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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