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BioLiP Library

PDB CCD ID: 9ZN
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N2 O7 P S
InChI: InChI=1S/C13H19N2O7PS/c1-7-10(16)9(5-15-11(12(17)18)13(2,3)24)8(4-14-7)6-22-23(19,20)21/h4-5,11,16,24H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m1/s1
InChIKey: QCEQCGHUNRWSKE-WFWRNDJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O)O)C(C)(C)S)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(C)(C)S)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(C)S)c1O
Name:(2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
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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