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BioLiP

PDB CCD ID: A3N
Number of entries in BioLiP: 3
Chemical formula: C13 H16 N6 O3
InChI: InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey: WYZJLWUBEMXBJJ-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
OpenEye OEToolkits 1.7.6C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
Name:5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
ChEMBL: CHEMBL2171184
ZINC: ZINC000095553067
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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