Chemical Components in the PDB

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0HM : Summary

Code

0HM

One-letter code

X

Molecule name

2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium
OpenEye OEToolkits 1.7.6 N-[4-(aminomethyl)phenyl]-3-oxidanyl-1-[[1-(phenylmethyl)imidazol-2-yl]methyl]pyridin-1-ium-2-carboxamide

Formula

C24 H24 N5 O2

Formal charge

1

Molecular weight

414.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4
SMILES CACTVS 3.370 NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O
Canonical SMILES CACTVS 3.370 NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O

IUPAC InChI

InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1

IUPAC InChI key

DMRCMJXUFJLJKH-UHFFFAOYSA-O
0HM

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned