BioLiP

PDB

BioLiP

PDB CCD ID:

C5F

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O
CACTVS 3.385	CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
ACDLabs 12.01	C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl
OpenEye OEToolkits 2.0.6	CC(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, 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).