Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
2 InChIKey InChI 1.03 NSPKBHVNVJWICU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C
4 SMILES CACTVS 3.370 CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
6 Canonical SMILES CACTVS 3.370 CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2