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BioLiP

PDB CCD ID: J4L
Number of entries in BioLiP: 2
Chemical formula: C20 H23 Cl2 N5 O3
InChI: InChI=1S/C20H23Cl2N5O3/c1-25-16-17(24-19(25)23-12-4-6-13(28)7-5-12)26(2)20(30)27(18(16)29)10-11-3-8-14(21)15(22)9-11/h3,8-9,12-13,28H,4-7,10H2,1-2H3,(H,23,24)/t12-,13-
InChIKey: AZJJYZNRPSOHRZ-JOCQHMNTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(N[C@@H]4CC[C@@H](O)CC4)nc13
OpenEye OEToolkits 2.0.7Cn1c2c(nc1NC3CCC(CC3)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C
CACTVS 3.385CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(N[CH]4CC[CH](O)CC4)nc13
Name:1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
ChEMBL: CHEMBL5077748
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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