BioLiP

PDB

BioLiP

PDB CCD ID:

I07

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O3 S2

InChI:

InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3/t26-/m1/s1

InChIKey:

MORBXZMIXGYQDB-AREMUKBSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C
OpenEye OEToolkits 2.0.7	Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S@@+](C)[O-]
CACTVS 3.385	COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1
OpenEye OEToolkits 2.0.7	Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S+](C)[O-]
CACTVS 3.385	COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S+](C)[O-])c1

Name:

{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate

ZINC:

ZINC000036382858

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).