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BioLiP

PDB CCD ID: QJV
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N3 O2 S
InChI: InChI=1S/C14H23N3O2S/c1-2-3-4-16-12(18)10-5-11(10)14-8-19-6-9(14)7-20-13(15)17-14/h9-11H,2-8H2,1H3,(H2,15,17)(H,16,18)/t9-,10+,11+,14-/m0/s1
InChIKey: WVAFMFLAAGBATC-OXIWPEFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCNC(=O)[C@@H]1C[C@H]1[C@]23COC[C@H]2CSC(=N3)N
CACTVS 3.385CCCCNC(=O)[CH]1C[CH]1[C]23COC[CH]2CSC(=N3)N
OpenEye OEToolkits 2.0.7CCCCNC(=O)C1CC1C23COCC2CSC(=N3)N
ACDLabs 12.01O=C(C3C(C12C(CSC(=N1)N)COC2)C3)NCCCC
Name:(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide
ChEMBL: CHEMBL4642463
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).
  • 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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