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BioLiP

PDB CCD ID: 8UX
Number of entries in BioLiP: 5
Chemical formula: C13 H20 N4 O6
InChI: InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1
InChIKey: WLNNYKMTYVPSDL-UJNFCWOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O
CACTVS 3.385C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
Name:(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid;
staphylopine
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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