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BioLiP Library

PDB CCD ID: 6D0
Number of entries in BioLiP: 2
Chemical formula: C17 H24 Br N7 O6
InChI: InChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1
InChIKey: DHRFKRQEQCVPMB-UOYPZJKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CC(=O)CBr)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CC(=O)CBr)O)O)N
ACDLabs 12.01O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
Name:5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)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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