Chemical Components in the PDB

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IIP : Summary

Code

IIP

One-letter code

X

Molecule name

IMIDAZOLE-PYRROLE POLYAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium
OpenEye OEToolkits 1.5.0 dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium

Formula

C30 H41 N12 O5

Formal charge

1

Molecular weight

649.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2nc(NC(=O)c1nccn1C)cn2C)Nc4cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c3)C)n(c4)C
SMILES CACTVS 3.341 Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C
SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C
Canonical SMILES CACTVS 3.341 Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C

IUPAC InChI

InChI=1S/C30H40N12O5/c1-38(2)12-7-9-31-24(43)8-10-33-27(44)21-14-19(16-40(21)4)34-28(45)22-15-20(17-41(22)5)35-30(47)26-36-23(18-42(26)6)37-29(46)25-32-11-13-39(25)3/h11,13-18H,7-10,12H2,1-6H3,(H,31,43)(H,33,44)(H,34,45)(H,35,47)(H,37,46)/p+1

IUPAC InChI key

IILSDRPSIOPDCJ-UHFFFAOYSA-O
IIP

wwPDB Information

Atom count

88 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned