BioLiP

PDB

BioLiP

PDB CCD ID:

QK7

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O S

InChI:

InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1

InChIKey:

BFGQEVKVRRYAQC-IFEDNLKFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C
OpenEye OEToolkits 2.0.7	CC1CC1COC(C)(C)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5
CACTVS 3.385	C[CH]1C[CH]1COC(C)(C)[CH]2C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5

Name:

(4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

ChEMBL:

CHEMBL4637426

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).