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BioLiP Library

PDB CCD ID: 6I3
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O4 S
InChI: InChI=1S/C20H22N4O4S/c1-24-15-8-6-5-7-14(15)22-20(24)29-12-17(25)23-21-11-13-9-10-16(26-2)19(28-4)18(13)27-3/h5-11H,12H2,1-4H3,(H,23,25)/b21-11+
InChIKey: CKRLLWUTMXLHQI-SRZZPIQSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccccc2nc1SCC(=O)N/N=C/c3ccc(c(c3OC)OC)OC
CACTVS 3.385COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
CACTVS 3.385COc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
OpenEye OEToolkits 2.0.7Cn1c2ccccc2nc1SCC(=O)NN=Cc3ccc(c(c3OC)OC)OC
Name:2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
ZINC: ZINC000001475011
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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