Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0DX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 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
2 InChIKey InChI 1.03 JOVJRDSWNCUWBX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8
4 SMILES CACTVS 3.370 CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1
5 SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8
6 Canonical SMILES CACTVS 3.370 CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8