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BioLiP Library

PDB CCD ID: B88
Number of entries in BioLiP: 1
Chemical formula: C7 H14 N O6 P
InChI: InChI=1S/C7H14NO6P/c1-4(8)15(13,14)3-5(7(11)12)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
InChIKey: LWODXTSWCZWQHR-RFZPGFLSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O)O
CACTVS 3.352C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O
ACDLabs 11.02O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O
OpenEye OEToolkits 1.7.0CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O
CACTVS 3.352C[C@H](N)[P](O)(=O)C[C@@H](CC(O)=O)C(O)=O
Name:(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid
ZINC: ZINC000025109126
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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