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BioLiP

PDB CCD ID: A1IOZ
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N6 O5
InChI: InChI=1S/C22H28N6O5/c1-22(33)8-15(29)10-27(19(30)14-6-4-5-13(7-14)9-23)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3/t15-,16+,22+/m1/s1
InChIKey: FXPPOWIXSPMXLU-VVBPWWLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)c4cccc(c4)CN)O)O
CACTVS 3.385CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)c4cccc(CN)c4)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)c4cccc(c4)CN)O)O
CACTVS 3.385CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O
Name:7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-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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