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BioLiP

PDB CCD ID: A8M
Number of entries in BioLiP: 2
Chemical formula: C15 H25 N7 O3
InChI: InChI=1S/C15H25N7O3/c1-8-20-10-13(17)18-7-19-14(10)22(8)15-12(24)11(23)9(25-15)6-21(2)5-3-4-16/h7,9,11-12,15,23-24H,3-6,16H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
InChIKey: PCQBSZQRAFEGGW-SDBHATRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCCN)O)O)N
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCCN)O)O)N
CACTVS 3.341CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCCN)C)N
CACTVS 3.341CN(CCCN)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
Name:5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
ChEMBL: CHEMBL1187706
ZINC: ZINC000040913762
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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