Chemical Components in the PDB

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KNZ : Summary

Code

KNZ

One-letter code

X

Molecule name

(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Synonyms

ONO-2080365

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Formula

C30 H29 F3 N2 O8

Formal charge

0

Molecular weight

602.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F
Canonical SMILES CACTVS 3.385 OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F

IUPAC InChI

InChI=1S/C30H29F3N2O8/c31-20-6-3-9-24(27(20)33)42-15-2-1-14-41-18-11-12-19(21(32)16-18)29(38)34-22-7-4-8-23-28(22)43-25(30(39)40)17-35(23)13-5-10-26(36)37/h3-4,6-9,11-12,16,25H,1-2,5,10,13-15,17H2,(H,34,38)(H,36,37)(H,39,40)/t25-/m0/s1

IUPAC InChI key

FRDYFKGGRISGHW-VWLOTQADSA-N
KNZ

wwPDB Information

Atom count

72 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-13

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned