BioLiP

PDB

BioLiP

PDB CCD ID:

2EX

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N4 O3

InChI:

InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1

InChIKey:

DWEUDIDNAOSEBW-UVFQYZLESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN1C(=O)C2(c3cc(ccc3OC4C2COCC4)c5cccnc5F)N=C1N
OpenEye OEToolkits 1.7.6	CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2COCC4)c5cccnc5F)N=C1N
CACTVS 3.385	CN1C(=N[C@@]2([C@H]3COCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N
ACDLabs 12.01	Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
CACTVS 3.385	CN1C(=N[C]2([CH]3COCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N

Name:

(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one

ChEMBL:

CHEMBL3127106

ZINC:

ZINC000098208158

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).