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BioLiP Library

PDB CCD ID: AN6
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N7 O5
InChI: InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
InChIKey: GAMUFACDOHMHSZ-OPYVMVOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.352CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CC[N@@](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 11.02O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Name:5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
ChEMBL: CHEMBL1614837
ZINC: ZINC000064746608
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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