Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0EV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)
2 InChIKey InChI 1.03 WJSLFMAXPWEECW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
4 SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
6 Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O