BioLiP

PDB

BioLiP

PDB CCD ID:

T2B

Number of entries in BioLiP:

Chemical formula:

C15 H15 I2 N O3

InChI:

InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1

InChIKey:

NKOSKXJRVWVXRI-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO
CACTVS 3.385	N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
CACTVS 3.385	N[CH](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
OpenEye OEToolkits 1.7.6	c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I
OpenEye OEToolkits 1.7.6	c1cc(ccc1O)Oc2c(cc(cc2I)CC(CO)N)I

Name:

4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol

ChEMBL:

CHEMBL2348305

ZINC:

ZINC000095605533

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).