Chemical Components in the PDB

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XK9 : Summary

Code

XK9

One-letter code

X

Molecule name

N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
OpenEye OEToolkits 1.6.1 N-[4-[N-[(N-hydroxycarbamimidoyl)amino]-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide

Formula

C18 H17 N7 O4

Formal charge

0

Molecular weight

395.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3
SMILES CACTVS 3.352 CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
SMILES OpenEye OEToolkits 1.6.1 CC(=NNC(=N)NO)c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.352 CC(=N\NC(=N)NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+

IUPAC InChI key

CTGMEYONMRTKGL-LSHDLFTRSA-N
XK9

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-07

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned