Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0LT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1
2 InChIKey InChI 1.03 PHCCFIGNVNPMML-RPWUZVMVSA-N
3 SMILES ACDLabs 12.01 O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
4 SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2Cc3ccccc3)C(C)C
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
6 Canonical SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N(C[C@@H]1CNC[C@H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC