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BioLiP

PDB CCD ID: 2EE
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl N3 O2 S
InChI: InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30)
InChIKey: PTVMLFAESGWFGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3
OpenEye OEToolkits 1.7.6C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl
CACTVS 3.385Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1
Name:1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
ZINC: ZINC000098208148
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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