Chemical Components in the PDB

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46A : Summary

Code

46A

One-letter code

X

Molecule name

N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
OpenEye OEToolkits 1.7.0 N-butyl-4,6-dimethyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

Formula

C24 H27 N7

Formal charge

0

Molecular weight

413.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
SMILES CACTVS 3.370 CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
SMILES OpenEye OEToolkits 1.7.0 CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
Canonical SMILES CACTVS 3.370 CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C

IUPAC InChI

InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)

IUPAC InChI key

ZSQBWJVNWXAGKO-UHFFFAOYSA-N
46A

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned