BioLiP

PDB

BioLiP

PDB CCD ID:

UYK

Number of entries in BioLiP:

Chemical formula:

C25 H30 N4 O4

InChI:

InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1

InChIKey:

HYPXHDJBILNWLI-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC[C@@H](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)onc4C)C5CCOCC5
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)COC)C5CCOCC5
CACTVS 3.385	COC[CH](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)onc4C)C5CCOCC5
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4[C@H](C)COC)C5CCOCC5

Name:

(R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole;
4-[8-methoxy-1-[(2~{R})-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;
4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

ChEMBL:

CHEMBL4878439

ZINC:

ZINC000149938083

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).