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BioLiP

PDB CCD ID: KB1
Number of entries in BioLiP: 2
Chemical formula: C21 H26 F N7 O5
InChI: InChI=1S/C21H26FN7O5/c22-12-3-1-11(2-4-12)7-28(6-5-13(23)21(32)33)8-14-16(30)17(31)20(34-14)29-10-27-15-18(24)25-9-26-19(15)29/h1-4,9-10,13-14,16-17,20,30-31H,5-8,23H2,(H,32,33)(H2,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
InChIKey: UBYUMSGWGXUICY-SWQDORGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O
ACDLabs 12.01Nc1ncnc2n(cnc12)C3OC(C(C3O)O)CN(Cc4ccc(cc4)F)CCC(N)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)F
Name:5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine
ChEMBL: CHEMBL4518968
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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