BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9X

Number of entries in BioLiP:

Chemical formula:

C13 H19 Cl N4 O4 S

InChI:

InChI=1S/C13H19ClN4O4S/c1-13(2,3)8-17(9-4-5-23(21,22)7-9)11-10(18(19)20)6-15-12(14)16-11/h6,9H,4-5,7-8H2,1-3H3/t9-/m1/s1

InChIKey:

FDTNEVLKLGWAGU-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)CN(c1c(cnc(n1)Cl)[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2
OpenEye OEToolkits 2.0.7	CC(C)(C)CN(c1c(cnc(n1)Cl)[N+](=O)[O-])C2CCS(=O)(=O)C2
CACTVS 3.385	CC(C)(C)CN([CH]1CC[S](=O)(=O)C1)c2nc(Cl)ncc2[N+]([O-])=O
CACTVS 3.385	CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)c2nc(Cl)ncc2[N+]([O-])=O

Name:

~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-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).