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BioLiP

PDB CCD ID: 2EJ
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O S
InChI: InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21)
InChIKey: NIXVRUOYNFTKQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2
ACDLabs 12.01O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2
OpenEye OEToolkits 1.7.6C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2
Name:1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea
ZINC: ZINC000098208150
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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