Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : BIG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
2 InChIKey InChI 1.03 LTSUEVPGSXUJHT-OLZOCXBDSA-N
3 SMILES ACDLabs 10.04 S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
4 SMILES CACTVS 3.341 CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
5 SMILES OpenEye OEToolkits 1.5.0 CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
6 Canonical SMILES CACTVS 3.341 CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N