BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7T

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O3 S2

InChI:

InChI=1S/C16H18N4O3S2/c1-11-15(21)19(2)7-8-20(11)16-14(18-10-24-16)25(22,23)13-6-4-3-5-12(13)9-17/h3-6,11,18H,7-8,10H2,1-2H3/t11-/m1/s1

InChIKey:

HLDSSZGQRKEKAO-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C
OpenEye OEToolkits 2.0.7	C[C@@H]1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C
CACTVS 3.385	C[CH]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N
CACTVS 3.385	C[C@H]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N

Name:

2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile

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).