Chemical Components in the PDB

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3GK : Summary

Code

3GK

One-letter code

X

Molecule name

N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

Formula

C16 H10 F3 N7 O

Formal charge

0

Molecular weight

373.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c4nnnn4
SMILES CACTVS 3.385 FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4

IUPAC InChI

InChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26)

IUPAC InChI key

MQJFWUUNKXRFOL-UHFFFAOYSA-N
3GK

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-15

Last modified at

2015-06-19

Status

Released

Obsoleted

Not Assigned