Chemical Components in the PDB

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CRO : Summary

Code

CRO

One-letter code

TYG

Molecule name

{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits 1.7.6 2-[(4Z)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C15 H17 N3 O5

Formal charge

0

Molecular weight

319.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2
SMILES CACTVS 3.385 C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O

IUPAC InChI

InChI=1S/C15H17N3O5/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/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1

IUPAC InChI key

UZCDFHUXSDKGEZ-NGDPAIJVSA-N
CRO

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

THR TYR GLY

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned