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BioLiP

PDB CCD ID: 0LX
Number of entries in BioLiP: 1
Chemical formula: C22 H28 F2 N2 O3
InChI: InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
InChIKey: SZPWYHRMRFNOHH-GHTZIAJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)F
CACTVS 3.370CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2
CACTVS 3.370CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2
OpenEye OEToolkits 1.7.6CO[C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)F
Name:(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
ChEMBL: CHEMBL1760318
ZINC: ZINC000071330007
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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