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BioLiP

PDB CCD ID: 4QP
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N O4 P
InChI: InChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
InChIKey: RUYPIGFYJMPICK-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](CP(=O)([C@H](c1ccccc1)N)O)C(=O)O
OpenEye OEToolkits 1.9.2CC(C)CC(CP(=O)(C(c1ccccc1)N)O)C(=O)O
ACDLabs 12.01NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
CACTVS 3.385CC(C)C[CH](C[P](O)(=O)[CH](N)c1ccccc1)C(O)=O
Name:(2R)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
ZINC: ZINC000012888856
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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