Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E8I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1
2 InChIKey InChI 1.03 PCOWASOBSDEANU-SFHVURJKSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2[NH]ccc21
4 SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3)n1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCC(C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N
6 Canonical SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc4ccccc4)C(O)=O)cc3)n1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N