Chemical Components in the PDB

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6DD : Summary

Code

6DD

One-letter code

X

Molecule name

N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2 (2S)-2-[[4-[(2-azanyl-4-oxidanyl-quinazolin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid

Formula

C22 H21 N5 O7

Formal charge

0

Molecular weight

467.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
SMILES CACTVS 3.385 Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O
Canonical SMILES CACTVS 3.385 Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O

IUPAC InChI

InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1

IUPAC InChI key

QHUBQNFYSLRYQG-KRWDZBQOSA-N
6DD

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-01

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned