Chemical Components in the PDB

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DQB : Summary

Code

DQB

One-letter code

X

Molecule name

4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid
OpenEye OEToolkits 1.5.0 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]phenyl]carbonylamino]butanoic acid

Formula

C20 H21 N5 O4

Formal charge

0

Molecular weight

395.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCNC(=O)c1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N
SMILES CACTVS 3.341 NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.341 NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C20H21N5O4/c21-20-24-16-8-3-12(10-15(16)19(29)25-20)11-23-14-6-4-13(5-7-14)18(28)22-9-1-2-17(26)27/h3-8,10,23H,1-2,9,11H2,(H,22,28)(H,26,27)(H3,21,24,25,29)

IUPAC InChI key

YOIMGYLREAGVGB-UHFFFAOYSA-N
DQB

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned