Chemical Components in the PDB

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LUD : Summary

Code

LUD

One-letter code

X

Molecule name

N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[4-[(6~{a}~{R})-3-azanyl-1,9-bis(oxidanylidene)-5,6,6~{a},7-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H21 N7 O7

Formal charge

0

Molecular weight

471.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
SMILES CACTVS 3.385 NC1=NC2=C(N3[CH](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2=O)C(=O)NC(=N4)N
Canonical SMILES CACTVS 3.385 NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C(N3C2=O)C(=O)NC(=N4)N

IUPAC InChI

InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1

IUPAC InChI key

JSNFRYBHBVDHSG-NEPJUHHUSA-N
LUD

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

2019-03-14

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned