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BioLiP

PDB CCD ID: JWJ
Number of entries in BioLiP: 4
Chemical formula: C19 H20 N4 O2 S2
InChI: InChI=1S/C19H20N4O2S2/c1-10(2)25-17-11(3)7-20-15(12(17)4)8-27(24)19-22-13-5-6-14-18(16(13)23-19)26-9-21-14/h5-7,9-10H,8H2,1-4H3,(H,22,23)/t27-/m1/s1
InChIKey: IEJGBUCGEJTHJK-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
CACTVS 3.385CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4
ACDLabs 12.01CC(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c2[NH]1
Name:7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole
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)(download the PDF file).
  • 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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