Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
2 InChIKey InChI 1.03 IXDTWYVAYLILOL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
4 SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
5 SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
6 Canonical SMILES CACTVS 3.370 CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3