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BioLiP

PDB CCD ID: 6GJ
Number of entries in BioLiP: 4
Chemical formula: C11 H20 N2 O4 S
InChI: InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1
InChIKey: FDVLRIHIZWQYRM-XDOBVOAZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O
OpenEye OEToolkits 1.7.6CCCC/N=C/1\N2[C@H](CS1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
ACDLabs 12.01N(=C1/SCC2N1C(O)C(O)C(O)C2O)\CCCC
CACTVS 3.385CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
CACTVS 3.385CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
Name:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
ZINC: ZINC000103529042
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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