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BioLiP

PDB CCD ID: RZY
Number of entries in BioLiP: 1
Chemical formula: C10 H19 N O10 P2
InChI: InChI=1S/C10H19NO10P2/c1-6(12)11-7(2)22(17,21-23(18,19)20)5-8(10(15)16)3-4-9(13)14/h7-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)(H2,18,19,20)/t7-,8+,22+/m0/s1
InChIKey: LWXGQCMUFYLATN-GADVLXDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(C)=O)[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](NC(=O)C)[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7CC(NC(=O)C)P(=O)(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O
CACTVS 3.385C[CH](NC(C)=O)[P](=O)(C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O
Name:(2~{S})-2-[[[(1~{S})-1-acetamidoethyl]-phosphonooxy-phosphoryl]methyl]pentanedioic 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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