BioLiP

PDB

BioLiP

PDB CCD ID:

N04

Number of entries in BioLiP:

Chemical formula:

C23 H20 N2 O8 S

InChI:

InChI=1S/C23H20N2O8S/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-33-16-6-2-3-13(10-16)11-18-21(29)25-23(32)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,32)/b18-11-/t17-/m1/s1

InChIKey:

LTRBYYDVMAAOIG-LVSMMTLPSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC(=O)CC[C@@H](NC(=O)c1cccc(COc2cccc(c2)\C=C3/SC(=O)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)C(=O)NC(CCC(=O)O)C(=O)O)COc2cccc(c2)C=C3C(=O)NC(=O)S3
CACTVS 3.352	OC(=O)CC[CH](NC(=O)c1cccc(COc2cccc(c2)C=C3SC(=O)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)COc2cccc(c2)\C=C/3\C(=O)NC(=O)S3

Name:

(2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid

ChEMBL:

CHEMBL1928352

ZINC:

ZINC000073197763

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).