Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M9S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1
2 InChIKey InChI 1.03 QJVRHGDUROHLPF-QFIPXVFZSA-N
3 SMILES ACDLabs 12.01 N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6
4 SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2CC3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
6 Canonical SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6