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BioLiP Library

PDB CCD ID: C5F
Number of entries in BioLiP: 6
Chemical formula: C13 H14 Cl2 O3
InChI: InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKey: KPSRODZRAIWAKH-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O
CACTVS 3.385CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
ACDLabs 12.01C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl
Name:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
ChEMBL: CHEMBL1317234
ZINC: ZINC000002005072
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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