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BioLiP

PDB CCD ID: C1Y
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N5 O
InChI: InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1
InChIKey: XCPKSVNKJHKGNS-ONGXEEELSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 12.01c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N
OpenEye OEToolkits 2.0.6CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 2.0.6CCCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol;
5'-deoxy-5'-Propyl-DADMe-Immucillin-A
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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