Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B18    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
2 InChIKey InChI 1.03 QWFFPYQWUWLDBV-NSHDSACASA-N
3 SMILES ACDLabs 10.04 O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C
4 SMILES CACTVS 3.341 C[CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C
6 Canonical SMILES CACTVS 3.341 C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C