Chemical Components in the PDB

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NBH : Summary

Code

NBH

One-letter code

X

Molecule name

N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 2-(4-ethylsulfonylphenyl)-N-[4-[[(phenylmethyl)-propyl-amino]methyl]phenyl]ethanamide

Formula

C27 H32 N2 O3 S

Formal charge

0

Molecular weight

464.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc3ccccc3)CCC)CC
SMILES CACTVS 3.385 CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
SMILES OpenEye OEToolkits 1.7.6 CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC
Canonical SMILES CACTVS 3.385 CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC

IUPAC InChI

InChI=1S/C27H32N2O3S/c1-3-18-29(20-23-8-6-5-7-9-23)21-24-10-14-25(15-11-24)28-27(30)19-22-12-16-26(17-13-22)33(31,32)4-2/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)

IUPAC InChI key

PWRYHBNVYOIZJC-UHFFFAOYSA-N
NBH

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-18

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned