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BioLiP

PDB CCD ID: 99E
Number of entries in BioLiP: 3
Chemical formula: C21 H22 N2 O4
InChI: InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
InChIKey: KCGVENSOXCWCNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
OpenEye OEToolkits 2.0.6CCc1c(c([nH]c1C(=O)NCc2c(ccc3c2c(ccc3)O)O)C)C(=O)C
Name:~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL4741587
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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