Chemical Components in the PDB

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GCA : Summary

Code

GCA

One-letter code

X

Molecule name

6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL

Synonyms

GCA-186

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione

Formula

C19 H26 N2 O3

Formal charge

0

Molecular weight

330.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C
SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C
Canonical SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C

IUPAC InChI

InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

IUPAC InChI key

NVGVZWUORYLPAL-UHFFFAOYSA-N
GCA

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned