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BioLiP

PDB CCD ID: SQZ
Number of entries in BioLiP: 2
Chemical formula: C24 H16 F N5 O
InChI: InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
CACTVS 3.385C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
Name:5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole;
(S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole
ChEMBL: CHEMBL4083249
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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