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BioLiP Library

PDB CCD ID: FVW
Number of entries in BioLiP: 1
Chemical formula: C18 H23 F N4 O8
InChI: InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1
InChIKey: UUDMXDXHNXMSOT-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1
OpenEye OEToolkits 2.0.6CN(c1ccc(nc1)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1
OpenEye OEToolkits 2.0.6CN(c1ccc(nc1)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
Name:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
ChEMBL: CHEMBL4284995
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)(download the PDF file).
  • 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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