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BioLiP

PDB CCD ID: Q7B
Number of entries in BioLiP: 2
Chemical formula: C18 H18 O2
InChI: InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
InChIKey: AKNVQFLVLPRHIR-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O
CACTVS 3.385Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
CACTVS 3.385Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1
Name:(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
ChEMBL: CHEMBL3787115
ZINC: ZINC000653735517
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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