BioLiP

PDB

BioLiP

PDB CCD ID:

2WT

Number of entries in BioLiP:

Chemical formula:

C28 H24 I N3 O7

InChI:

InChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37)

InChIKey:

RYALHYUYZACQOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(O)=O
ACDLabs 12.01	O=C(O)c1cc2c(I)c(n(c2cc1O)C)c3cc(ccc3)NC(=O)CCC(=O)NCc4ccc5OCOc5c4
OpenEye OEToolkits 1.7.6	Cn1c2cc(c(cc2c(c1c3cccc(c3)NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)I)C(=O)O)O

Name:

2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid

ChEMBL:

CHEMBL3319391

ZINC:

ZINC000231128542

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).