BioLiP

PDB

BioLiP

PDB CCD ID:

ECA

Number of entries in BioLiP:

Chemical formula:

C30 H27 N3 O9

InChI:

InChI=1S/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)

InChIKey:

GCTFIRZGPIUOAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3cccc(O)c3O)CNC(=O)c4cccc(O)c4O
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
CACTVS 3.341	Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O

Name:

N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)

ChEMBL:

CHEMBL1232471

ZINC:

ZINC000005707076

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).