Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SC3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
2 InChIKey InChI 1.03 QFSMMXJBEBXTJP-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C
4 SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
5 SMILES OpenEye OEToolkits 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
6 Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C