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BioLiP

PDB CCD ID: DN9
Number of entries in BioLiP: 2
Chemical formula: C16 H24 N3 O11 P
InChI: InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1
InChIKey: LHKUXYWSSPZJHQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNCCNC(=O)CC(CC(=O)O)(C(=O)O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNCCNC(=O)C[C@](CC(=O)O)(C(=O)O)O)O
Name:(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic 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).
  • 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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