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BioLiP

PDB CCD ID: 2EM
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O S2
InChI: InChI=1S/C18H21N3OS2/c1-13-16(15-5-2-3-6-17(15)24-13)11-19-8-4-9-20-18(22)21-14-7-10-23-12-14/h2-3,5-7,10,12,19H,4,8-9,11H2,1H3,(H2,20,21,22)
InChIKey: ZZQDVOMENGYSEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccsc1)NCCCNCc2c3ccccc3sc2C
OpenEye OEToolkits 1.7.6Cc1c(c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3
CACTVS 3.385Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3
Name:1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
ZINC: ZINC000098208152
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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