Chemical Components in the PDB

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2GU : Summary

Code

2GU

One-letter code

X

Molecule name

5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
OpenEye OEToolkits 1.7.6 5-(2-azanylquinazolin-6-yl)-N-(4,4-dimethyl-2-oxidanylidene-1,3-dihydroquinolin-7-yl)-2-fluoranyl-benzamide

Formula

C26 H22 F N5 O2

Formal charge

0

Molecular weight

455.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
Canonical SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C

IUPAC InChI

InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)

IUPAC InChI key

CPSBEKUNRLHZKJ-UHFFFAOYSA-N
2GU

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-17

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned