BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3 S3

InChI:

InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1

InChIKey:

UKJRRVJSDMEEHV-ABDJAZHISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C[CH]1SC(=S)N(N[S](=O)(=O)c2ccccc2)C1=O)=Cc3ccccc3
CACTVS 3.385	CC(/C[C@H]1SC(=S)N(N[S](=O)(=O)c2ccccc2)C1=O)=C\c3ccccc3
OpenEye OEToolkits 1.7.5	CC(=Cc1ccccc1)CC2C(=O)N(C(=S)S2)NS(=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.5	C/C(=C\c1ccccc1)/C[C@@H]2C(=O)N(C(=S)S2)NS(=O)(=O)c3ccccc3
ACDLabs 10.04	O=S(=O)(NN1C(=O)C(SC1=S)CC(=C\c2ccccc2)\C)c3ccccc3

Name:

5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

ZINC:

ZINC000016051792

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).