BioLiP

PDB

BioLiP

PDB CCD ID:

OQ1

Number of entries in BioLiP:

Chemical formula:

C9 H14 F2 N2 O3 S

InChI:

InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1

InChIKey:

UDQTXCHQKHIQMH-KYGLGHNPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F
OpenEye OEToolkits 2.0.7	CCNC1=NC2C(C(C(OC2S1)C(F)F)O)O
OpenEye OEToolkits 2.0.7	CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O
ACDLabs 12.01	C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC
CACTVS 3.385	CCNC1=N[CH]2[CH](O)[CH](O)[CH](O[CH]2S1)C(F)F

Name:

(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

ChEMBL:

CHEMBL4111094

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).