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BioLiP

PDB CCD ID: 0DX
Number of entries in BioLiP: 0
Chemical formula: C44 H66 N10 O6
InChI: InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45-46H,3-30H2,1-2H3
InChIKey: JOVJRDSWNCUWBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8
CACTVS 3.370CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8
Name:4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
ChEMBL: CHEMBL2335138
ZINC: ZINC000095592159
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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