Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P77    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
2 InChIKey InChI 1.03 WIKYUJGCLQQFNW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
4 SMILES CACTVS 3.370 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
5 SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
6 Canonical SMILES CACTVS 3.370 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl