Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7EJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1
2 InChIKey InChI 1.03 URICGOHQZDVMJG-FTJBHMTQSA-N
3 SMILES ACDLabs 12.01 C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
4 SMILES CACTVS 3.385 COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
6 Canonical SMILES CACTVS 3.385 COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4