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BioLiP

PDB CCD ID: 2EK
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl2 N3 O S2
InChI: InChI=1S/C13H15Cl2N3OS2/c14-11-6-9(12(15)21-11)7-16-3-1-4-17-13(19)18-10-2-5-20-8-10/h2,5-6,8,16H,1,3-4,7H2,(H2,17,18,19)
InChIKey: SZYXSDCUJDMWNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cscc1NC(=O)NCCCNCc2cc(sc2Cl)Cl
CACTVS 3.385Clc1sc(Cl)c(CNCCCNC(=O)Nc2cscc2)c1
ACDLabs 12.01Clc1sc(Cl)cc1CNCCCNC(=O)Nc2ccsc2
Name:1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
ZINC: ZINC000098208151
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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