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BioLiP Library

PDB CCD ID: MBY
Number of entries in BioLiP: 5
Chemical formula: C12 H15 N3 O4 S
InChI: InChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1
InChIKey: UZJHCHSHAYEOTK-KHQFGBGNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O
CACTVS 3.370OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 12.01n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3
Name:(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
ChEMBL: CHEMBL1256031
ZINC: ZINC000064539570
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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