Chemical Components in the PDB

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BRS : Summary

Code

BRS

One-letter code

X

Molecule name

2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Synonyms

DNP-19

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
OpenEye OEToolkits 1.5.0 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol

Formula

C14 H11 Cl N2 O5

Formal charge

0

Molecular weight

322.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C
SMILES CACTVS 3.341 C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1

IUPAC InChI key

MOZUMFSUQQHSCO-MRVPVSSYSA-N
BRS

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned