Chemical Components in the PDB

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I3J : Summary

Code

I3J

One-letter code

X

Molecule name

(2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-3-(4-hydroxyphenyl)-2-isocyano-propanoic acid

Formula

C10 H9 N O3

Formal charge

0

Molecular weight

191.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(CC([N+]#[C-])C(=O)O)cc1
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccc(O)cc1)[N+]#[C-]
SMILES OpenEye OEToolkits 2.0.7 [C-]#[N+]C(Cc1ccc(cc1)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](Cc1ccc(O)cc1)[N+]#[C-]
Canonical SMILES OpenEye OEToolkits 2.0.7 [C-]#[N+][C@@H](Cc1ccc(cc1)O)C(=O)O

IUPAC InChI

InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/t9-/m0/s1

IUPAC InChI key

YAVJAMZLLTZAJX-VIFPVBQESA-N
I3J

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

2022-01-07

Last modified at

2022-08-26

Status

Released

Obsoleted

Not Assigned