Chemical Components in the PDB

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OHD : Summary

Code

OHD

One-letter code

AYG

Molecule name

{(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[(4~{Z})-2-[(1~{S})-1-azanylethyl]-4-[(3-chloranyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C14 H14 Cl N3 O4

Formal charge

0

Molecular weight

323.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C)C1=N/C(C(N1CC(O)=O)=O)=C\c2ccc(c(c2)Cl)O
SMILES CACTVS 3.385 C[CH](N)C1=NC(=Cc2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C1=NC(=Cc2ccc(c(c2)Cl)O)C(=O)N1CC(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@H](N)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C1=N/C(=C\c2ccc(c(c2)Cl)O)/C(=O)N1CC(=O)O)N

IUPAC InChI

InChI=1S/C14H14ClN3O4/c1-7(16)13-17-10(14(22)18(13)6-12(20)21)5-8-2-3-11(19)9(15)4-8/h2-5,7,19H,6,16H2,1H3,(H,20,21)/b10-5-/t7-/m0/s1

IUPAC InChI key

JUGKPHPDTRUHCK-ZHNVUNHESA-N
OHD

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA TYR GLY

Defined at

2019-06-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned