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BioLiP

PDB CCD ID: AW0
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N8 O4
InChI: InChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1
InChIKey: KQTSVJQPAVOUSL-ZDXOVATRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)NC(=O)NCCCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(C)C
CACTVS 3.370CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01O=C(Nc1ccc(cc1)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
Name:5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine
ZINC: ZINC000095921135
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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