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BioLiP

PDB CCD ID: XKB
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N8 O5
InChI: InChI=1S/C23H24N8O5/c24-22-29-20-16(19-25-7-8-30(19)22)28-11-31(20)21-18(33)17(32)15(36-21)10-35-23(34)26-6-5-12-9-27-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,17-18,21,27,32-33H,5-6,10H2,(H2,24,29)(H,26,34)/t15-,17-,18-,21-/m1/s1
InChIKey: PHVKAGZMQNJNJY-QTQZEZTPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N)O)O
CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6)N)O)O
Name:5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine;
[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
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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