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BioLiP Library

PDB CCD ID: PE1
Number of entries in BioLiP: 8
Chemical formula: C14 H24 N3 O7 P
InChI: InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
InChIKey: GQMAOPRRHWJXFB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCCN
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O
Name:N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-LYSINE;
PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
ZINC: ZINC000013527831
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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