Chemical Components in the PDB

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84J : Summary

Code

84J

One-letter code

X

Molecule name

[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6 [(~{R})-[2,3-bis(oxidanyl)quinoxalin-5-yl]-[[(1~{S})-1-(4-bromophenyl)ethyl]amino]methyl]phosphonic acid

Formula

C17 H17 Br N3 O5 P

Formal charge

0

Molecular weight

454.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
SMILES CACTVS 3.385 C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1

IUPAC InChI key

XXZGNAZRWCBSBK-HUTHGQBESA-N
84J

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-23

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned