Chemical Components in the PDB

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L34 : Summary

Code

L34

One-letter code

X

Molecule name

4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID

Synonyms

LY345899

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[3,4-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 10.04 O=C(O)C(NC(=O)c4ccc(N3C(=O)N2c1c(nc(nc1O)N)NCC2C3)cc4)CCC(=O)O
SMILES CACTVS 3.341 Nc1nc(O)c2N3[CH](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNc4c(c(nc(n4)N)O)N3C2=O
Canonical SMILES CACTVS 3.341 Nc1nc(O)c2N3[C@H](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNc4c(c(nc(n4)N)O)N3C2=O

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
L34

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

1999-12-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned