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BioLiP

PDB CCD ID: K9V
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F2 N2 O2
InChI: InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19+
InChIKey: YXIUOVJEXYHABJ-KDURUIRLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F)cc3
CACTVS 3.385Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(=O)NCCCc3ccccc3
CACTVS 3.385Fc1cccc(F)c1CO[C@@H]2CC[C@@H](CC2)NC(=O)NCCCc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F
Name:N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)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).
  • 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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