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BioLiP

PDB CCD ID: P2S
Number of entries in BioLiP: 2
Chemical formula: C9 H19 N2 O8 P S
InChI: InChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1
InChIKey: LVBQTRQMXKDEFG-CRRUPIIHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N)C(=O)O
CACTVS 3.341CC[C@H](C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.341CC[CH](C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=P(N=S(=O)(CC(C(=O)O)CC)CCC(C(=O)O)N)(O)O
Name:(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID;
N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID
ZINC: ZINC000033821454
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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