BioLiP

PDB

BioLiP

PDB CCD ID:

SQZ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
CACTVS 3.385	C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6	C[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, Lydia 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).