Chemical Components in the PDB

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KO5 : Summary

Code

KO5

One-letter code

X

Molecule name

(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Synonyms

ONO-2770372

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Formula

C31 H33 F N2 O7

Formal charge

0

Molecular weight

564.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[CH](Oc34)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(CN4CCCC(=O)O)C(=O)O)F
Canonical SMILES CACTVS 3.385 Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F

IUPAC InChI

InChI=1S/C31H33FN2O7/c1-20-10-13-23(32)18-22(20)6-2-3-17-40-24-14-11-21(12-15-24)30(37)33-25-7-4-8-26-29(25)41-27(31(38)39)19-34(26)16-5-9-28(35)36/h4,7-8,10-15,18,27H,2-3,5-6,9,16-17,19H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t27-/m0/s1

IUPAC InChI key

AXUGAYNPVSAVSA-MHZLTWQESA-N
KO5

wwPDB Information

Atom count

74 (41 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