Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LR4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1
2 InChIKey InChI 1.06 YZNVUBRDUJUVPB-PSLXWICFSA-N
3 SMILES CACTVS 3.385 C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
4 SMILES OpenEye OEToolkits 3.1.0.0 CC1CN(CCN1c2cccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)C
5 Canonical SMILES CACTVS 3.385 C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
6 Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H]1CN(CCN1c2cccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)C