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BioLiP Library

PDB CCD ID: QK7
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C
OpenEye OEToolkits 2.0.7CC1CC1COC(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 3.385C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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