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BioLiP

PDB CCD ID: 79F
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N3 O8 P
InChI: InChI=1S/C18H28N3O8P/c1-12(2)8-14(17(24)25)20-16(23)15(9-22)21-30(27,28)11-19-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15,22H,8-11H2,1-2H3,(H,19,26)(H,20,23)(H,24,25)(H2,21,27,28)/t14-,15-/m0/s1
InChIKey: SSYZVHUEGYLORV-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.5CC(C)CC(C(=O)O)NC(=O)C(CO)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.5CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
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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