Chemical Components in the PDB

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GG1 : Summary

Code

GG1

One-letter code

X

Molecule name

4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid
OpenEye OEToolkits 1.5.0 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid

Formula

C26 H20 N2 O4

Formal charge

0

Molecular weight

424.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C
SMILES CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4
Canonical SMILES CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4

IUPAC InChI

InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

IUPAC InChI key

FLTYDFYSVZBKOB-UHFFFAOYSA-N
GG1

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned