Chemical Components in the PDB

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LYD : Summary

Code

LYD

One-letter code

X

Molecule name

2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID

Synonyms

LY338529

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-3-methyl-butanoic acid

Formula

C20 H23 N5 O4

Formal charge

0

Molecular weight

397.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

IUPAC InChI key

MYENGRJSPURSQB-HNNXBMFYSA-N
LYD

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned