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BioLiP

PDB CCD ID: 0R9
Number of entries in BioLiP: 1
Chemical formula: C20 H15 F3 N6 O3
InChI: InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
InChIKey: QEODWPGJXCSBCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3)C(=O)O)n4ccc(n4)C(F)(F)F
CACTVS 3.370CCNC(=O)c1[nH]c2ncc(c3cncc(c3)C(O)=O)c(n4ccc(n4)C(F)(F)F)c2c1
ACDLabs 12.01O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC)nc3nc2)n4nc(cc4)C(F)(F)F
Name:5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
ChEMBL: CHEMBL2059196
ZINC: ZINC000084672473
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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