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BioLiP

PDB CCD ID: MTM
Number of entries in BioLiP: 11
Chemical formula: C12 H19 N5 O2 S
InChI: InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1
InChIKey: YLCQGEBEQIBOOJ-BOFBLULFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23
CACTVS 3.341CSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3[CH](N)NC=Nc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC3N)O)O
OpenEye OEToolkits 1.5.0CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N)O)O
ACDLabs 10.04OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC
Name:(3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL;
(1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
DrugBank: DB02158
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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