Chemical Components in the PDB

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X4C : Summary

Code

X4C

One-letter code

X

Molecule name

8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
OpenEye OEToolkits 1.7.6 8-methyl-6-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine

Formula

C23 H21 N5

Formal charge

0

Molecular weight

367.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1cc(ccc1n(c2CCc4nc(c3ncccn34)C)c5ccccc5)C
SMILES CACTVS 3.385 Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4cccn5)C
Canonical SMILES CACTVS 3.385 Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4cccn5)C

IUPAC InChI

InChI=1S/C23H21N5/c1-16-9-10-20-19(15-16)26-22(28(20)18-7-4-3-5-8-18)12-11-21-25-17(2)23-24-13-6-14-27(21)23/h3-10,13-15H,11-12H2,1-2H3

IUPAC InChI key

VOYXDWSUNQJWTO-UHFFFAOYSA-N
X4C

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-13

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned