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KNT : Summary

Code

KNT

One-letter code

X

Molecule name

pranlukast

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-oxidanylidene-2-(1~{H}-1,2,3,4-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

Formula

C27 H23 N5 O4

Formal charge

0

Molecular weight

481.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(=CC4=O)c5[nH]nnn5
Canonical SMILES CACTVS 3.385 O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(=CC4=O)c5[nH]nnn5

IUPAC InChI

InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

IUPAC InChI key

NBQKINXMPLXUET-UHFFFAOYSA-N
KNT

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned