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BioLiP

PDB CCD ID: PL4
Number of entries in BioLiP: 4
Chemical formula: C15 H24 N3 O9 P
InChI: InChI=1S/C15H24N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1
InChIKey: AEPLLCAFHXWECU-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(C(=O)O)N)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O
Name:(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid
ZINC: ZINC000058660314
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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