Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AE2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3
2 InChIKey InChI 1.06 YQSRDTSIHACZCZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1
4 SMILES CACTVS 3.385 CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2
5 SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O
6 Canonical SMILES CACTVS 3.385 CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O