Chemical Components in the PDB

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Q9D : Summary

Code

Q9D

One-letter code

X

Molecule name

benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-1-(3-nitrophenyl)-3-oxidanylidene-butan-2-yl]carbamate

Formula

C18 H18 N2 O5

Formal charge

0

Molecular weight

342.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
SMILES CACTVS 3.385 CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1

IUPAC InChI key

XMNMBBOQTUQLRM-KRWDZBQOSA-N
Q9D

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-07

Last modified at

2020-09-04

Status

Released

Obsoleted

Not Assigned