Chemical Components in the PDB

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N7V : Summary

Code

N7V

One-letter code

X

Molecule name

3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
OpenEye OEToolkits 2.0.7 3-[(1~{S})-1-(4-nitrophenyl)ethyl]-2-oxidanylidene-1,3-benzoxazole-5-sulfonamide

Formula

C15 H13 N3 O6 S

Formal charge

0

Molecular weight

363.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)[N+]([O-])=O)C)=O
SMILES CACTVS 3.385 C[CH](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 C[C@H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H13N3O6S/c1-9(10-2-4-11(5-3-10)18(20)21)17-13-8-12(25(16,22)23)6-7-14(13)24-15(17)19/h2-9H,1H3,(H2,16,22,23)/t9-/m0/s1

IUPAC InChI key

VUWITMBBSGBZNQ-VIFPVBQESA-N
N7V

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-06

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned