BioLiP

PDB

BioLiP

PDB CCD ID:

IO3

Number of entries in BioLiP:

Chemical formula:

C11 H11 I3 O3

InChI:

InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)/t5-/m0/s1

InChIKey:

GOIQOQCNFWYSTQ-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O
OpenEye OEToolkits 1.7.0	CC[C@@H](Cc1c(cc(c(c1I)O)I)I)C(=O)O
CACTVS 3.370	CC[CH](Cc1c(I)cc(I)c(O)c1I)C(O)=O
OpenEye OEToolkits 1.7.0	CCC(Cc1c(cc(c(c1I)O)I)I)C(=O)O
ACDLabs 12.01	Ic1c(c(I)c(O)c(I)c1)CC(C(=O)O)CC

Name:

IOPHENOXIC ACID

ZINC:

ZINC000003875659

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).