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BioLiP

PDB CCD ID: SWL
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O S3
InChI: InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3
InChIKey: UNHFBUMWCMKPAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4
OpenEye OEToolkits 2.0.7CCCC[S@H](c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
OpenEye OEToolkits 2.0.7CCCCS(c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
ACDLabs 12.01Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC
Name:2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
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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