BioLiP

PDB

BioLiP

PDB CCD ID:

QKA

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6 O S

InChI:

InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1

InChIKey:

UKXLLHCQBVONES-MPDRSUQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC1CNC(=O)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5
CACTVS 3.385	C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5
ACDLabs 12.01	C5C(CNC(=O)C1CC1C34CN(c2ncccn2)CC3CSC(=N4)N)C5C

Name:

(1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide

ChEMBL:

CHEMBL4643727

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).