Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0WX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32)
2 InChIKey InChI 1.03 OAKOZMGOTCCZPS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4
4 SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
5 SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O
6 Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O