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BioLiP

PDB CCD ID: 2TI
Number of entries in BioLiP: 8
Chemical formula: C14 H26 N2 O11 P2
InChI: InChI=1S/C14H26N2O11P2/c1-3-15-13(20)11(16-9(2)17)6-7-28(23,27-29(24,25)26)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H2,24,25,26)/t10-,11-,28+/m1/s1
InChIKey: KGETUINFOFOMSV-USZLWBOQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)C(CCP(=O)(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)NC(=O)C
CACTVS 3.385CCNC(=O)[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O
CACTVS 3.385CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O
OpenEye OEToolkits 2.0.7CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)O)NC(=O)C
Name:(2~{S})-2-[[[(3~{R})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-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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