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BioLiP

PDB CCD ID: Q8T
Number of entries in BioLiP: 2
Chemical formula: C25 H34 N8 O2
InChI: InChI=1S/C25H34N8O2/c1-30-9-11-33(12-10-30)20-6-5-19-13-21(20)35-16-22(34)32(3)8-4-7-31(2)15-18-14-26-24-23(18)25(29-19)28-17-27-24/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKey: SOJXCMRVYOLJEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C
Name:11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
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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