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BioLiP

PDB CCD ID: 0OG
Number of entries in BioLiP: 2
Chemical formula: C30 H25 N5 O5
InChI: InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
InChIKey: URCIOERTSWRWBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6
CACTVS 3.370CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(ccc5O)C(=O)O)c6ccc(o6)C
Name:3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
ChEMBL: CHEMBL2204006
ZINC: ZINC000095563266
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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