Chemical Components in the PDB

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CJO : Summary

Code

CJO

One-letter code

GYG

Molecule name

[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(4R)-2-[(1R,2R)-1-amino-2-hydroxy-propyl]-4-[(4-hydroxyphenyl)methyl]-5-oxo-imidazolidin-1-yl]ethanoic acid

Formula

C15 H21 N3 O5

Formal charge

0

Molecular weight

323.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O

IUPAC InChI

InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1

IUPAC InChI key

BZMNQTKYDIZOBE-CZVDBWHYSA-N
CJO

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLY TYR GLY

Defined at

2008-12-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned