BioLiP

PDB

BioLiP

PDB CCD ID:

703

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O4 S2

InChI:

InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

InChIKey:

UXGUZFZBZPPZGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2
ACDLabs 10.04	[O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5

Name:

5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE;
6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE

DrugBank:

DB03507

ZINC:

ZINC000012503715

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).