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BioLiP

PDB CCD ID: 2EL
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N5 O3 S
InChI: InChI=1S/C16H25N5O3S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-25-4-3-24-2-1-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1
InChIKey: OXNZLFLPEGTARO-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCOCCO
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](CSCCOCCO)C3)c[nH]c12
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCOCCO
ACDLabs 12.01OCCOCCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCOCCO)C3)c[nH]c12
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3- ol;
DIETGLYCOL-THIO-DADME-IMMUCILLIN-A
ZINC: ZINC000095920643
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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