Chemical Components in the PDB

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4K6 : Summary

Code

4K6

One-letter code

X

Molecule name

N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
OpenEye OEToolkits 1.9.2 N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

Formula

C20 H20 N6 O

Formal charge

0

Molecular weight

360.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
SMILES CACTVS 3.385 Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4
Canonical SMILES CACTVS 3.385 Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4

IUPAC InChI

InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)

IUPAC InChI key

QNOXZLGNUKPKFJ-UHFFFAOYSA-N
4K6

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-26

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned