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BioLiP

PDB CCD ID: N7T
Number of entries in BioLiP: 6
Chemical formula: C11 H19 N O9
InChI: InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1
InChIKey: PUFNBARRTADWAC-AJGMQJJTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O
OpenEye OEToolkits 2.0.7C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
Name:(2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
ZINC: ZINC000079036671
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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