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BioLiP

PDB CCD ID: NE5
Number of entries in BioLiP: 1
Chemical formula: C24 H16 N2 O8
InChI: InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/q+1/t20-/m1/s1
InChIKey: JFULNDGRPQGBFO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)=O)c4ccc(c(c4)C(=O)O)O)O
CACTVS 3.385OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
CACTVS 3.385OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)[N+](=O)=O)c4ccc(c(c4)C(=O)O)O)O
Name:5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic 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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