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BioLiP

PDB CCD ID: TNA
Number of entries in BioLiP: 4
Chemical formula: C13 H23 N3 O8
InChI: InChI=1S/C13H23N3O8/c14-7(11(19)20)3-5-15-9(13(23)24)4-6-16-8(12(21)22)1-2-10(17)18/h7-9,15-16H,1-6,14H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t7-,8-,9-/m0/s1
InChIKey: PCXSNYIAEDAACL-CIUDSAMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)O)C(C(=O)O)NCCC(C(=O)O)NCCC(C(=O)O)N
CACTVS 3.341N[CH](CCN[CH](CCN[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCN[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCCC(NCCC(N)C(=O)O)C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0C(CC(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
Name:N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-L-glutamic acid;
thermonicotianamine
ZINC: ZINC000058633669
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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