BioLiP

PDB

BioLiP

PDB CCD ID:

GBV

Number of entries in BioLiP:

Chemical formula:

C20 H26 N2 O4 S3

InChI:

InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1

InChIKey:

XXBJESQNBILSML-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
CACTVS 3.385	O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
CACTVS 3.385	O=C(CCCC[CH]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
OpenEye OEToolkits 2.0.6	c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3

Name:

N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide

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).