BioLiP

PDB

BioLiP

PDB CCD ID:

3J9

Number of entries in BioLiP:

Chemical formula:

C20 H20 F N3 O3

InChI:

InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1

InChIKey:

DMNHLGOPJBTFQJ-IHPCNDPISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
ACDLabs 12.01	Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
CACTVS 3.385 OpenEye OEToolkits 1.7.6	C[C@]12CCCO[C@@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
CACTVS 3.385	C[C]12CCCO[CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F

Name:

(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine

ChEMBL:

CHEMBL3357661

ZINC:

ZINC000145613149

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).