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BioLiP Library

PDB CCD ID: AE1
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N O6 P
InChI: InChI=1S/C10H20NO6P/c1-6(2)3-7(10(14)15)5-18(16,17)8(11)4-9(12)13/h6-8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKey: UCHSLOWIDRXYFJ-HTQZYQBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O
ACDLabs 10.04O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O
CACTVS 3.341CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O
Name:2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID
ZINC: ZINC000005962833
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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