Chemical Components in the PDB

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XQU : Summary

Code

XQU

One-letter code

X

Molecule name

nitrosochloramphenicol

Synonyms

2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R},2~{R})-1,3-bis(oxidanyl)-1-[4-(oxidanylamino)phenyl]propan-2-yl]-2,2-bis(chloranyl)ethanamide

Formula

C11 H14 Cl2 N2 O4

Formal charge

0

Molecular weight

309.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ONc1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
SMILES CACTVS 3.385 OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO
Canonical SMILES CACTVS 3.385 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO

IUPAC InChI

InChI=1S/C11H14Cl2N2O4/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(15-19)4-2-6/h1-4,8-10,15-17,19H,5H2,(H,14,18)/t8-,9-/m1/s1

IUPAC InChI key

BLAGYAGCQKHABH-RKDXNWHRSA-N
XQU

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-05

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned