Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 17X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1
2 InChIKey InChI 1.03 WDALFJYWTFDSRP-DIPNUNPCSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(n2c3ccccc3nc2c1ccccc1)C4CCNCC4)C8CCN(c5nc7c(n5Cc6ccccc6)cccc7)CC8
4 SMILES CACTVS 3.370 O=C(OC[CH](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OCC(C5CCNCC5)n6c7ccccc7nc6c8ccccc8
6 Canonical SMILES CACTVS 3.370 O=C(OC[C@H](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OC[C@H](C5CCNCC5)n6c7ccccc7nc6c8ccccc8