BioLiP

PDB

BioLiP

PDB CCD ID:

T04

Number of entries in BioLiP:

Chemical formula:

C23 H20 F N3 O6 S2

InChI:

InChI=1S/C23H20FN3O6S2/c24-16-6-3-13(9-15(16)20(30)26-17(22(32)33)7-8-19(28)29)11-25-14-4-1-12(2-5-14)10-18-21(31)27-23(34)35-18/h1-6,9-10,17,25H,7-8,11H2,(H,26,30)(H,28,29)(H,32,33)(H,27,31,34)/b18-10-/t17-/m1/s1

InChIKey:

NEGUDZMAJDITEM-RMFUMNGISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1cc(ccc1\C=C/2\C(=O)NC(=S)S2)NCc3ccc(c(c3)C(=O)NC(CCC(=O)O)C(=O)O)F
CACTVS 3.352	OC(=O)CC[CH](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)ccc1F)C(O)=O
CACTVS 3.352	OC(=O)CC[C@@H](NC(=O)c1cc(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)ccc1F)C(O)=O
OpenEye OEToolkits 1.6.1	c1cc(ccc1C=C2C(=O)NC(=S)S2)NCc3ccc(c(c3)C(=O)NC(CCC(=O)O)C(=O)O)F

Name:

2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid

ChEMBL:

CHEMBL1738901

ZINC:

ZINC000066166297

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).