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BioLiP

PDB CCD ID: 07T
Number of entries in BioLiP: 4
Chemical formula: C17 H16 N4 O2 S2
InChI: InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1
InChIKey: ZWKJWVSEDISQIS-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
CACTVS 3.370Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
CACTVS 3.370Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
OpenEye OEToolkits 1.7.2Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C
ACDLabs 12.01O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4
Name:6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
ZINC: ZINC000036382859
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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