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BioLiP

PDB CCD ID: I07
Number of entries in BioLiP: 4
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:
SoftwareSMILES
ACDLabs 12.01COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C
OpenEye OEToolkits 2.0.7Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S@@+](C)[O-]
CACTVS 3.385COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1
OpenEye OEToolkits 2.0.7Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S+](C)[O-]
CACTVS 3.385COc1cccc(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, Peter L 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).

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