Chemical Components in the PDB

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IM3 : Summary

Code

IM3

One-letter code

X

Molecule name

(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID

Synonyms

IMINO-DOPA

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
OpenEye OEToolkits 1.5.0 3-(3,4-dihydroxyphenyl)-2-imino-propanoic acid

Formula

C9 H9 N O4

Formal charge

0

Molecular weight

195.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=[N@H])Cc1cc(O)c(O)cc1
SMILES CACTVS 3.341 OC(=O)C(=N)Cc1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(Cc1ccc(c(c1)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=N)Cc1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\Cc1ccc(c(c1)O)O)/C(=O)O

IUPAC InChI

InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+

IUPAC InChI key

VFINRVRRNHRWEQ-UXBLZVDNSA-N
IM3

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned