Chemical Components in the PDB

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CXD : Summary

Code

CXD

One-letter code

X

Molecule name

4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-N-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-1H-imidazole-5-carboxamide
OpenEye OEToolkits 1.9.2 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide

Formula

C18 H10 Cl3 F N4 O2

Formal charge

0

Molecular weight

439.655 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3
SMILES CACTVS 3.385 Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl
Canonical SMILES CACTVS 3.385 Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl

IUPAC InChI

InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26)

IUPAC InChI key

FCSGFPSBYUHMIF-UHFFFAOYSA-N
CXD

wwPDB Information

Atom count

38 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-15

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned