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BioLiP

PDB CCD ID: 2EN
Number of entries in BioLiP: 1
Chemical formula: C21 H26 Cl N3 O2 S
InChI: InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)
InChIKey: URWYJJPMIHXZQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl
ACDLabs 12.01O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
CACTVS 3.385Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
Name:1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
ZINC: ZINC000098208153
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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