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BioLiP

PDB CCD ID: KH3
Number of entries in BioLiP: 1
Chemical formula: C22 H38 N8 O5
InChI: InChI=1S/C22H38N8O5/c1-2-3-4-5-7-25-8-10-29(9-6-14(23)22(33)34)11-15-17(31)18(32)21(35-15)30-13-28-16-19(24)26-12-27-20(16)30/h12-15,17-18,21,25,31-32H,2-11,23H2,1H3,(H,33,34)(H2,24,26,27)/t14-,15+,17+,18+,21+/m0/s1
InChIKey: XWQXPIOHEBRBJA-UQEZQTQMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCNCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370CCCCCCNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCCCCCNCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=C(O)C(N)CCN(CCNCCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6CCCCCCNCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Name:5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
ChEMBL: CHEMBL1290525
ZINC: ZINC000064549626
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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