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BioLiP

PDB CCD ID: 43Z
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl F N O3
InChI: InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
InChIKey: NDBRBNVUHSZFIV-GUDFOSOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)Cl)CNC(=O)C2CC(C(C2)O)O
CACTVS 3.385O[C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2Cl
ACDLabs 12.01O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)Cl)CNC(=O)C2C[C@H]([C@H](C2)O)O
CACTVS 3.385O[CH]1C[CH](C[CH]1O)C(=O)NCc2cccc(F)c2Cl
Name:Optactamide
ZINC: ZINC000263620783
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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