Chemical Components in the PDB

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3N3 : Summary

Code

3N3

One-letter code

X

Molecule name

(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.0 (2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid

Formula

C17 H15 N O4

Formal charge

0

Molecular weight

297.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
SMILES CACTVS 3.370 OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O

IUPAC InChI

InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m0/s1

IUPAC InChI key

BSOYWTITVKXHLM-HNNXBMFYSA-N
3N3

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned