Chemical Components in the PDB

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FGD : Summary

Code

FGD

One-letter code

X

Molecule name

N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
OpenEye OEToolkits 2.0.6 (2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-1~{H}-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

Formula

C21 H21 N5 O6

Formal charge

0

Molecular weight

439.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O
SMILES CACTVS 3.385 NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N

IUPAC InChI

InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1

IUPAC InChI key

UQFCLENKCDVITL-MRXNPFEDSA-N
FGD

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-29

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned