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BioLiP

PDB CCD ID: 7A6
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N5 O2 S
InChI: InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1
InChIKey: SMSLFFRQRVMFGA-LGOOBZPGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N
OpenEye OEToolkits 2.0.6CCCSCC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)O
CACTVS 3.385CCCSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2ncnc3N)O)O
CACTVS 3.385CCCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23
Name:(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
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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