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BioLiP

PDB CCD ID: 1HR
Number of entries in BioLiP: 1
Chemical formula: C11 H8 Cl2 O3
InChI: InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
InChIKey: ZBRKMOHDGFGXLN-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[CH]1C[CH]1C(=O)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(=O)C2CC2C(=O)O)Cl)Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(=O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl
CACTVS 3.370OC(=O)[C@H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2
Name:(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
ChEMBL: CHEMBL3407929
ZINC: ZINC000033994919
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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