BioLiP

PDB

BioLiP

PDB CCD ID:

QJP

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O2 S

InChI:

InChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1

InChIKey:

FKPBYKKZZCOMKI-MIDHOLSSSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N
CACTVS 3.385	C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]34COC[CH]3CSC(=N4)N
ACDLabs 12.01	O=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4
OpenEye OEToolkits 2.0.7	CC1CC1CNC(=O)C2CC2C34COCC3CSC(=N4)N

Name:

(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide

ChEMBL:

CHEMBL4644249

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).