BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9W

Number of entries in BioLiP:

Chemical formula:

C8 H9 Cl N4 O4 S

InChI:

InChI=1S/C8H9ClN4O4S/c9-8-10-3-6(13(14)15)7(12-8)11-5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,10,11,12)/t5-/m1/s1

InChIKey:

PIOPFRGKOMYGFX-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(nc(n1)Cl)N[C@@H]2CCS(=O)(=O)C2)[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1cnc(Cl)nc1N[CH]2CC[S](=O)(=O)C2
CACTVS 3.385	[O-][N+](=O)c1cnc(Cl)nc1N[C@@H]2CC[S](=O)(=O)C2
OpenEye OEToolkits 2.0.7	c1c(c(nc(n1)Cl)NC2CCS(=O)(=O)C2)[N+](=O)[O-]

Name:

~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine

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).