Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QNF : Summary

Code

QNF

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-4-oxidanyl-1-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C19 H16 N2 O6

Formal charge

0

Molecular weight

368.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc2NC(=O)COc2c1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4NC(=O)COc4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4NC(=O)COc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O

IUPAC InChI

InChI=1S/C19H16N2O6/c22-14-3-1-2-10-11(14)7-12(19(25)26)17(10)21-18(24)9-4-5-13-15(6-9)27-8-16(23)20-13/h1-6,12,17,22H,7-8H2,(H,20,23)(H,21,24)(H,25,26)/t12-,17+/m1/s1

IUPAC InChI key

NPDVANGOGQJPGW-PXAZEXFGSA-N
QNF

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned