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BioLiP

PDB CCD ID: 0Y0
Number of entries in BioLiP: 4
Chemical formula: C14 H21 N7 O5
InChI: InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1
InChIKey: WSOGVCAFRBSBRE-WFMPWKQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC[C@@H](C(=O)O)N)O)O)N
CACTVS 3.370N[CH](CCNC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC(C(=O)O)N)O)O)N
CACTVS 3.370N[C@@H](CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
ChEMBL: CHEMBL2018849
ZINC: ZINC000039470870
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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