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BioLiP

PDB CCD ID: U93
Number of entries in BioLiP: 2
Chemical formula: C17 H30 N4 O12 P2
InChI: InChI=1S/C17H30N4O12P2/c1-10-15(23)14(11(6-20-10)8-32-34(26,27)28)16(19-5-3-2-4-12(18)7-22)21-13(17(24)25)9-33-35(29,30)31/h6-7,12-13,16,19,21,23H,2-5,8-9,18H2,1H3,(H,24,25)(H2,26,27,28)(H2,29,30,31)/t12-,13-,16+/m0/s1
InChIKey: DIDMOBOUHGSDIF-HEHGZKQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C=O)N[CH](CO[P](O)(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C=O)N)NC(COP(=O)(O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C=O)N)N[C@@H](COP(=O)(O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C=O)N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O
Name:(2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic 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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