Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0LS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1
2 InChIKey InChI 1.03 FCWGSUKXROLTNW-RTWAWAEBSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
4 SMILES CACTVS 3.370 Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl
6 Canonical SMILES CACTVS 3.370 Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl