BioLiP

PDB

BioLiP

PDB CCD ID:

J3F

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O5 S

InChI:

InChI=1S/C26H29N3O5S/c1-4-29(5-2)18-8-11-20-21(16-24(30)34-22(20)15-18)28(3)12-13-33-19-9-6-17(7-10-19)14-23-25(31)27-26(32)35-23/h6-11,15-16,23H,4-5,12-14H2,1-3H3,(H,27,31,32)/t23-/m0/s1

InChIKey:

LTRSSWCLZRFXEC-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc(cc3)CC4C(=O)NC(=O)S4
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc(cc3)C[C@H]4C(=O)NC(=O)S4
CACTVS 3.385	CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1
CACTVS 3.385	CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c1

Name:

(5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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).