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BioLiP Library

PDB CCD ID: 8QU
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N4 O5
InChI: InChI=1S/C12H12N4O5/c17-12(18)7-2-1-5-15(6-7)8-3-4-9(16(19)20)11-10(8)13-21-14-11/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1
InChIKey: OUFPFDCBWRREOT-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1N3CCCC(C3)C(=O)O)non2)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7c1cc(c2c(c1N3CCC[C@@H](C3)C(=O)O)non2)[N+](=O)[O-]
CACTVS 3.385OC(=O)[C@H]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
CACTVS 3.385OC(=O)[CH]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
Name:(3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-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)(download the PDF file).
  • 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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