BioLiP

PDB

BioLiP

PDB CCD ID:

Q7B

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O
CACTVS 3.385	Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
CACTVS 3.385	Cc1ccc(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, Lydia 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).