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BioLiP

PDB CCD ID: 2E9
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N3 O2 S
InChI: InChI=1S/C18H22ClN3O2S/c1-2-4-13-9-15(19)10-14(17(13)23)11-20-6-3-7-21-18(24)22-16-5-8-25-12-16/h2,5,8-10,12,20,23H,1,3-4,6-7,11H2,(H2,21,22,24)
InChIKey: UOKNPGAMHLKAFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1c(CNCCCNC(=O)Nc2cscc2)cc(Cl)cc1CC=C
ACDLabs 12.01O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2
OpenEye OEToolkits 1.7.6C=CCc1cc(cc(c1O)CNCCCNC(=O)Nc2ccsc2)Cl
Name:1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
ZINC: ZINC000098208146
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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