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BioLiP

PDB CCD ID: 5ZS
Number of entries in BioLiP: 2
Chemical formula: C13 H22 N2 O7
InChI: InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
InChIKey: OQMAZRGKYAMKSN-GUBZILKMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(N(C1)CCC(C(=O)O)NCCC(C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7C1C[C@H](N(C1)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O
CACTVS 3.385O[C@@H](CCN[C@@H](CCN1CCC[C@H]1C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
Name:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic 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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