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BioLiP

PDB CCD ID: A1IQS
Number of entries in BioLiP: 1
Chemical formula: C25 H31 N7 O5
InChI: InChI=1S/C25H31N7O5/c1-25(37)9-15(33)11-31(22(34)17(26)8-14-10-27-18-7-5-4-6-16(14)18)12-19(25)32-13-28-21-20(32)23(35)30(3)24(36)29(21)2/h4-7,10,13,15,17,19,27,33,37H,8-9,11-12,26H2,1-3H3/t15?,17?,19?,25-/m0/s1
InChIKey: DDNGVXBWJTUXAH-YNQYGCNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2C1=O
OpenEye OEToolkits 2.0.7C[C@@]1(C[C@H](CN(C[C@@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)[C@H](Cc4c[nH]c5c4cccc5)N)O)O
OpenEye OEToolkits 2.0.7CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)C(Cc4c[nH]c5c4cccc5)N)O)O
CACTVS 3.385CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)[CH](N)Cc4c[nH]c5ccccc45)c2C1=O
Name:7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
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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