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BioLiP Library

PDB CCD ID: 6DJ
Number of entries in BioLiP: 8
Chemical formula: C11 H20 N2 O3 S
InChI: InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
InChIKey: JBCYQOOELVARNJ-XUYWLAQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC/N=C\1/N2C[C@@H]([C@H]([C@H]([C@H]2CS1)O)O)O
CACTVS 3.385CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
CACTVS 3.385CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)CN12
OpenEye OEToolkits 1.7.6CCCCN=C1N2CC(C(C(C2CS1)O)O)O
ACDLabs 12.01N(=C1\SCC2N1CC(O)C(O)C2O)\CCCC
Name:(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
ZINC: ZINC000098208544
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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