Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I41 : Summary

Code

I41

One-letter code

X

Molecule name

2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID

Synonyms

COMPOUND 41367

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[[2-[[(2S)-3-(3H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid

Formula

C18 H22 N4 O5

Formal charge

0

Molecular weight

374.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
SMILES OpenEye OEToolkits 1.6.1 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(Cc2ccccc2)CC(=O)O
Canonical SMILES CACTVS 3.352 COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.6.1 COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O

IUPAC InChI

InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15-/m0/s1

IUPAC InChI key

VJXRDRMNYWCCEG-HNNXBMFYSA-N
I41

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned