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BioLiP Library

PDB CCD ID: JNK
Number of entries in BioLiP: 1
Chemical formula: C24 H25 F N4 O2
InChI: InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
InChIKey: ACGBFWCBVIXTPZ-OQIWPSSASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F
CACTVS 3.341CO[CH]1CC[CH](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
CACTVS 3.341CO[C@H]1CC[C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
ACDLabs 10.04O=C(Nc3nccc(c2ccnc(Nc1ccc(F)cc1)c2)c3)C4CCC(OC)CC4
Name:N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE;
4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
ChEMBL: CHEMBL203631
DrugBank: DB08025
ZINC: ZINC000100062075
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)(download the PDF file).
  • 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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