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BioLiP

PDB CCD ID: LBP
Number of entries in BioLiP: 1
Chemical formula: C8 H19 N2 O6 P S
InChI: InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1
InChIKey: ZUVPFRZYYQZWPS-VIIUKITBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC[S@](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCC[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N
CACTVS 3.370CCCC[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O
ACDLabs 12.01O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC
OpenEye OEToolkits 1.7.0CCCCS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N
Name:(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid
ZINC: ZINC000058650391
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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