HP2

HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE

Created:	2000-07-25
Last modified:	2021-03-01

Find Related PDB Entry
1 entries where HP2 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	0
Bond Count	92
Aromatic Bond Count	20

2D diagram of HP2

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
Synonyms	IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
Systematic Name (OpenEye OEToolkits)	N-[5-[[5-[[5-[[3-(3-dimethylaminopropylamino)-3-oxo-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-hydroxy-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide
Formula	C₃₁ H₄₁ N₁₁ O₆
Molecular Weight	663.727
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3cc(C(=O)Nc2c(O)c(C(=O)Nc1cc(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C
SMILES	CACTVS	3.341	CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C
SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C
Canonical SMILES	CACTVS	3.341	CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C
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)35-30(47)25-26(44)21(18-42(25)6)37-29(46)23-15-20(17-41(23)5)36-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,47)(H,36,48)(H,37,46)
InChIKey	InChI	1.03	WNWMZSNXDXZKBO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	444900

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.