Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : HP1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H41N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-29(46)23-15-20(17-41(23)5)36-30(47)25-26(44)21(18-42(25)6)37-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,46)(H,36,47)(H,37,48)
2 InChIKey InChI 1.03 LNQWOHIRWNQTSI-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C
4 SMILES OpenEye OEToolkits 2.0.6 Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C
5 Canonical SMILES CACTVS 3.385 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C