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BioLiP

PDB CCD ID: 1V5
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N5 O2
InChI: InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-
InChIKey: MFJOWCFANZXQBU-MXVIHJGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F
ACDLabs 12.01Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
Name:N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
ChEMBL: CHEMBL2420555
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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