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BioLiP

PDB CCD ID: NHT
Number of entries in BioLiP: 9
Chemical formula: C9 H16 N2 O4 S
InChI: InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.5.0CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)NCC
CACTVS 3.341CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.5.0CCNC1=NC2C(C(C(OC2S1)CO)O)O
Name:(3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
ChEMBL: CHEMBL1213603
ZINC: ZINC000016052637
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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