BioLiP

PDB

BioLiP

PDB CCD ID:

UKO

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O3 S2

InChI:

InChI=1S/C14H18N4O3S2/c15-13-10(3-1-7-16-23(20,21)11-5-6-11)9-18(14(19)17-13)12-4-2-8-22-12/h9,11-12,16H,2,4-8H2,(H2,15,17,19)/t12-/m1/s1

InChIKey:

DXQFIQXYAWBCLC-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[CH]3CCCS3
CACTVS 3.385	NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[C@H]3CCCS3
OpenEye OEToolkits 2.0.7	C1C[C@@H](SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3
OpenEye OEToolkits 2.0.7	C1CC(SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3

Name:

~{N}-[3-[4-azanyl-2-oxidanylidene-1-[(2~{R})-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide

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).