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BioLiP

PDB CCD ID: 2U2
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N6 O11 S
InChI: InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1
InChIKey: OZMUGJSDFUATCG-ROWSSYOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=O
ACDLabs 12.01O=C(O)\C(=N\OCC(C=O)NC(=O)C(=N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O
OpenEye OEToolkits 1.7.6c1c(nc(s1)N)/C(=N/OCC2=CC(=O)C(=CN2O)O)/C(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C=O
OpenEye OEToolkits 1.7.6c1c(nc(s1)N)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)NC(CON=C(CCC(=O)O)C(=O)O)C=O
CACTVS 3.385Nc1scc(n1)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)N[CH](CON=C(CCC(O)=O)C(O)=O)C=O
Name:(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
ZINC: ZINC000098208284
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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