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BioLiP

PDB CCD ID: KP0
Number of entries in BioLiP: 1
Chemical formula: C20 H24 Cl N3 O
InChI: InChI=1S/C20H24ClN3O/c21-17-8-4-10-19(14-17)24(13-11-16-6-2-1-3-7-16)20(25)23-18-9-5-12-22-15-18/h4-5,8-10,12,14-16H,1-3,6-7,11,13H2,(H,23,25)
InChIKey: GCADPMUYKNHGSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)N(CCC2CCCCC2)C(=O)Nc3cccnc3
ACDLabs 12.01O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N(CCC2CCCCC2)C(=O)Nc3cccnc3
Name:N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea
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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