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BioLiP

PDB CCD ID: X7I
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N7 O5
InChI: InChI=1S/C23H23N7O5/c31-18-16(10-34-23(33)25-6-5-13-9-26-15-4-2-1-3-14(13)15)35-22(19(18)32)30-12-27-17-20-24-7-8-29(20)11-28-21(17)30/h1-4,7-9,11-12,16,18-19,22,26,31-32H,5-6,10H2,(H,25,33)/t16-,18-,19-,22-/m1/s1
InChIKey: PDQVMZAZVYVBOK-WGQQHEPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
Name:[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[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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