Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0O1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33)
2 InChIKey InChI 1.03 RDFXKIVPJRMHKW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5
4 SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N
6 Canonical SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N