Chemical Components in the PDB

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ILT : Summary

Code

ILT

One-letter code

X

Molecule name

MONOIMIDAZOLE LEXITROPSIN

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-imidazole-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[5-[(3-azanyl-3-azanylidene-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-imidazole-2-carboxamide

Formula

C17 H25 N11 O3

Formal charge

0

Molecular weight

431.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nc(NC(=O)CNC(=[N@H])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C
SMILES CACTVS 3.370 Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
SMILES OpenEye OEToolkits 1.7.6 Cn1cc(cc1C(=O)NCCC(=N)N)NC(=O)c2nc(cn2C)NC(=O)CNC(=N)N
Canonical SMILES CACTVS 3.370 Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\CCNC(=O)c1cc(cn1C)NC(=O)c2nc(cn2C)NC(=O)CN/C(=N/[H])/N)/N

IUPAC InChI

InChI=1S/C17H25N11O3/c1-27-7-9(5-10(27)15(30)22-4-3-11(18)19)24-16(31)14-26-12(8-28(14)2)25-13(29)6-23-17(20)21/h5,7-8H,3-4,6H2,1-2H3,(H3,18,19)(H,22,30)(H,24,31)(H,25,29)(H4,20,21,23)

IUPAC InChI key

ZQZPBVXTGJJHBD-UHFFFAOYSA-N
ILT

wwPDB Information

Atom count

56 (31 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

2012-01-25

Status

Released

Obsoleted

Not Assigned