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BioLiP

PDB CCD ID: 3QA
Number of entries in BioLiP: 6
Chemical formula: C17 H27 N5 O3 S
InChI: InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1
InChIKey: NLPFBCRTOQVKFZ-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CCSCCOCCO
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CCSCCOCCO)C3)c[nH]c12
CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CCSCCOCCO)C3)c[nH]c12
ACDLabs 12.01OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O
OpenEye OEToolkits 1.9.2c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CCSCCOCCO
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol;
2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
ZINC: ZINC000150297495
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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