BioLiP

PDB

BioLiP

PDB CCD ID:

BKO

Number of entries in BioLiP:

Chemical formula:

C26 H30 N2 O4 S

InChI:

InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+

InChIKey:

VJHGOPMDXSBFHZ-OUKQBFOZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C=Cc2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O
CACTVS 3.385	O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O
CACTVS 3.385	O[C@H]1C[C@H](N(C1)C(=O)CCCOc2ccccc2\C=C\c3ccccc3)C(=O)N4CCSC4

Name:

1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one

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).