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BioLiP

PDB CCD ID: QJK
Number of entries in BioLiP: 2
Chemical formula: C24 H15 Cl N2 O8
InChI: InChI=1S/C24H15ClN2O8/c25-14-5-1-13(2-6-14)21(29)19-20(12-3-7-15(8-4-12)27(34)35)26(23(31)22(19)30)16-9-10-18(28)17(11-16)24(32)33/h1-11,20,28,30H,(H,32,33)/t20-/m1/s1
InChIKey: JNIFVXVQHFKKPJ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4
CACTVS 3.385OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H]2C(=C(C(=O)N2c3ccc(c(c3)C(=O)O)O)O)C(=O)c4ccc(cc4)Cl)N(=O)=O
Name:5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid
ChEMBL: CHEMBL5276523
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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