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BioLiP Library

PDB CCD ID: 6CX
Number of entries in BioLiP: 4
Chemical formula: C18 H25 N9 O5
InChI: InChI=1S/C18H25N9O5/c19-10(18(30)31)1-2-26(4-9-3-21-6-22-9)5-11-13(28)14(29)17(32-11)27-8-25-12-15(20)23-7-24-16(12)27/h3,6-8,10-11,13-14,17,28-29H,1-2,4-5,19H2,(H,21,22)(H,30,31)(H2,20,23,24)/t10-,11+,13+,14+,17+/m0/s1
InChIKey: PWEFHAQFFKNLPL-YRGUDCOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1c(nc[nH]1)CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01c2nc1n(cnc1c(n2)N)C4C(C(C(CN(Cc3cncn3)CCC(C(O)=O)N)O4)O)O
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4c[nH]cn4)C(O)=O
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4c[nH]cn4)C(O)=O
OpenEye OEToolkits 2.0.4c1c(nc[nH]1)CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Name:5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
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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