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BioLiP

PDB CCD ID: OEN
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N4 O5 S
InChI: InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1
InChIKey: FWQUIKBOZBJCAG-PAMYDDKSSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(N=C1C(C(C)O)C(=O)O)C(=O)O)SC2Cn3cnc[n+]3C2
CACTVS 3.385C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
CACTVS 3.385C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1C(C(N=C1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2Cn3cnc[n+]3C2
Name: Biapenem Imine hydrolysis product
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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