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BioLiP

PDB CCD ID: FVZ
Number of entries in BioLiP: 1
Chemical formula: C18 H22 F N3 O8
InChI: InChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
InChIKey: CKNIHKIYCHYOOG-STQMWFEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F
CACTVS 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O
Name:(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
ChEMBL: CHEMBL4291782
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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