Chemical Components in the PDB

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DJO : Summary

Code

DJO

One-letter code

X

Molecule name

(phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

Synonyms

Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (phenylmethyl) (2~{S})-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

Formula

C17 H17 N O3

Formal charge

0

Molecular weight

283.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)N2c3ccccc3CC2CO
Canonical SMILES CACTVS 3.385 OC[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO

IUPAC InChI

InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1

IUPAC InChI key

QSMOQTIGILELKY-HNNXBMFYSA-N
DJO

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned