Chemical Components in the PDB

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V1X : Summary

Code

V1X

One-letter code

X

Molecule name

2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide

Formula

C17 H14 Cl2 F3 N3 O4

Formal charge

0

Molecular weight

452.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2CCO
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO)Cl)Cl)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2CCO
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO)Cl)Cl)C(=O)N

IUPAC InChI

InChI=1S/C17H14Cl2F3N3O4/c18-8-5-12(19)10(3-4-26)13(6-8)24-16(28)25-14-7-9(29-17(20,21)22)1-2-11(14)15(23)27/h1-2,5-7,26H,3-4H2,(H2,23,27)(H2,24,25,28)

IUPAC InChI key

ZBQIFPAPLDHKHL-UHFFFAOYSA-N
V1X

wwPDB Information

Atom count

43 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-20

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned