Chemical Components in the PDB

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5XN : Summary

Code

5XN

One-letter code

X

Molecule name

(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
OpenEye OEToolkits 2.0.4 [(2~{S})-3-[5-[2-[(3-chlorophenyl)methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanylidene-1,2-oxazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium

Formula

C14 H14 Cl N6 O4

Formal charge

1

Molecular weight

365.752 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
SMILES CACTVS 3.385 [NH3+][CH](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)[NH3+]
Canonical SMILES CACTVS 3.385 [NH3+][C@@H](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)[NH3+]

IUPAC InChI

InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1

IUPAC InChI key

DZGCRPQMBJOQHX-JTQLQIEISA-O
5XN

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-22

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned