Chemical Components in the PDB

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JJA : Summary

Code

JJA

One-letter code

X

Molecule name

N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
OpenEye OEToolkits 1.7.6 N-(phenylsulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylphenyl)carbonylamino]methyl]benzamide

Formula

C28 H26 N4 O5 S

Formal charge

0

Molecular weight

530.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
SMILES CACTVS 3.385 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4
Canonical SMILES CACTVS 3.385 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4

IUPAC InChI

InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)

IUPAC InChI key

QEJZUENJDZMHGE-UHFFFAOYSA-N
JJA

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-20

Last modified at

2014-11-14

Status

Released

Obsoleted

Not Assigned