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K9K : Summary

Code

K9K

One-letter code

X

Molecule name

(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (7~{R})-5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid

Formula

C19 H27 B N3 O5

Formal charge

-1

Molecular weight

388.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2
SMILES OpenEye OEToolkits 2.0.7 [B-]12(C(Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O
Canonical SMILES CACTVS 3.385 NCCN[C@@H]1CC[C@H](CC1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]12([C@H](Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O

IUPAC InChI

InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1

IUPAC InChI key

SXCHFKLXJGSRKQ-DXJCSPRDSA-N
K9K

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2020-04-30

Status

Released

Obsoleted

Not Assigned