BioLiP

PDB

BioLiP

PDB CCD ID:

QKO

Number of entries in BioLiP:

Chemical formula:

C16 H18 N6 O4 S2

InChI:

InChI=1S/C16H18N6O4S2/c17-28(25,26)13-6-4-11(5-7-13)18-16(27)19-12-8-9-21(10-12)14-2-1-3-15(20-14)22(23)24/h1-7,12H,8-10H2,(H2,17,25,26)(H2,18,19,27)/t12-/m1/s1

InChIKey:

UGISTPKBCRPMAL-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)[N+](=O)[O-])N2CCC(C2)NC(=S)Nc3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)[N+](=O)[O-])N2CC[C@H](C2)NC(=S)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1

Name:

1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea;
(R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide

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).