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BioLiP

PDB CCD ID: 9NM
Number of entries in BioLiP: 1
Chemical formula: C22 H29 F N2 O2
InChI: InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+
InChIKey: GUDFNCYAKAJWRN-DTQAZKPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
CACTVS 3.385Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(ccc1C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
OpenEye OEToolkits 2.0.6c1cc(ccc1/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
ACDLabs 12.01C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3
Name:(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
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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