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BioLiP

PDB CCD ID: QI2
Number of entries in BioLiP: 1
Chemical formula: C24 H32 F2 N2 O3
InChI: InChI=1S/C24H32F2N2O3/c1-17-15-18(6-11-22(17)26)5-4-13-28(2)14-12-20(24(29)27-30)16-23(31-3)19-7-9-21(25)10-8-19/h6-11,15,20,23,30H,4-5,12-14,16H2,1-3H3,(H,27,29)/t20-,23+/m0/s1
InChIKey: VNXRIINFDPLDNI-NZQKXSOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1F)CCCN(C)CCC(CC(c2ccc(cc2)F)OC)C(=O)NO
OpenEye OEToolkits 1.7.0Cc1cc(ccc1F)CCC[N@](C)CC[C@@H](C[C@H](c2ccc(cc2)F)OC)C(=O)NO
CACTVS 3.370CO[CH](C[CH](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2
CACTVS 3.370CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1C)CCCN(CCC(C(=O)NO)CC(OC)c2ccc(F)cc2)C
Name:(2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
ChEMBL: CHEMBL1271003
ZINC: ZINC000064528058
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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