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BioLiP

PDB CCD ID: NB1
Number of entries in BioLiP: 2
Chemical formula: C10 H17 N O4 S
InChI: InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKey: QWOPEBCGKASVQP-QXOHVQIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC1=NC2C(C(C(OC2S1)CO)O)O
OpenEye OEToolkits 1.5.0CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)CCC
CACTVS 3.341CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
Name:(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
ChEMBL: CHEMBL1213604
DrugBank: DB08255
ZINC: ZINC000016052203
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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