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SZ6 : Summary

Code

SZ6

One-letter code

X

Molecule name

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
OpenEye OEToolkits 1.7.6 N-[[4-[[2,2-bis(fluoranyl)ethanoylamino]methyl]phenyl]methyl]-N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)benzamide

Formula

C28 H23 Cl F2 N4 O4

Formal charge

0

Molecular weight

552.956 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)F)cc3)c(cn4)C
SMILES CACTVS 3.385 Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)O)Cl

IUPAC InChI

InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)

IUPAC InChI key

LCGNLQSOSJFLKR-UHFFFAOYSA-N
SZ6

wwPDB Information

Atom count

62 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

hetain

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-06

Last modified at

2014-11-28

Status

Released

Obsoleted

Not Assigned