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BioLiP

PDB CCD ID: Q7H
Number of entries in BioLiP: 1
Chemical formula: C25 H30 N6 O4
InChI: InChI=1S/C25H30N6O4/c1-30-8-3-9-31(2)22(32)15-34-21-12-18(4-5-20(21)35-19-6-10-33-11-7-19)29-25-23-17(14-30)13-26-24(23)27-16-28-25/h4-6,10,12-13,16,19H,3,7-9,11,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m1/s1
InChIKey: HPBBITAJZLZSRK-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OC3CCOC=C3)Nc4c5c(c[nH]c5ncn4)C1)C
CACTVS 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C5
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2O[C@H]3CCOC=C3)Nc4c5c(c[nH]c5ncn4)C1)C
CACTVS 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H]5CCOC=C5
Name:11,15-Dimethyl-6-(oxan-4-yloxy)-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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