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BioLiP

PDB CCD ID: 5JR
Number of entries in BioLiP: 2
Chemical formula: C33 H42 N8 O5
InChI: InChI=1S/C33H42N8O5/c1-5-29(42)35-27-10-7-8-11-28(27)36-32-34-21-23-22-41(24-18-25(45-3)20-26(19-24)46-4)33(44)40(31(23)37-32)13-9-12-38-14-16-39(17-15-38)30(43)6-2/h7-8,10-11,18-21H,5-6,9,12-17,22H2,1-4H3,(H,35,42)(H,34,36,37)
InChIKey: YKUVMKFEISXAJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccccc1Nc2ncc3c(n2)N(C(=O)N(C3)c4cc(cc(c4)OC)OC)CCCN5CCN(CC5)C(=O)CC
Name:N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
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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