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BioLiP Library

PDB CCD ID: HEY
Number of entries in BioLiP: 4
Chemical formula: C13 H20 N2 O10 P2
InChI: InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+
InChIKey: TVSPSLFYIKMGSC-QDEBKDIKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCCP(=O)(O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CCP(=O)(O)O)/C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O
ACDLabs 10.04O=P(O)(O)CC/C=C(\C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Name:(2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
ZINC: ZINC000103544613
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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