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BioLiP

PDB CCD ID: 2AJ
Number of entries in BioLiP: 2
Chemical formula: C46 H54 N4 O5 Si2
InChI: InChI=1S/C46H54N4O5Si2/c1-56(2,43-29-53-41-13-11-37(25-39(41)43)45(51)49-19-15-33(16-20-49)35-9-5-7-31(23-35)27-47)55-57(3,4)44-30-54-42-14-12-38(26-40(42)44)46(52)50-21-17-34(18-22-50)36-10-6-8-32(24-36)28-48/h5-14,23-26,29-30,33-34H,15-22,27-28,47-48H2,1-4H3
InChIKey: QZWGPXDECIOSGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[Si](C)(c1coc2c1cc(cc2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5coc6c5cc(cc6)C(=O)N7CCC(CC7)c8cccc(c8)CN
ACDLabs 12.01O=C(N2CCC(c1cccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
CACTVS 3.385C[Si](C)(O[Si](C)(C)c1coc2ccc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5coc6ccc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
Name:[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
ZINC: ZINC000231558052
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)(download the PDF file).
  • 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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