Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0WW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30)
2 InChIKey InChI 1.03 YNWRNLSOYRMCNY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5
4 SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
6 Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O